2-Oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl 2-phenylquinoline-4-carboxylate

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Basic information

CAS: 522651-45-2
Standard SMILES: O=C(COC(=O)c1cc(-c2ccccc2)nc2ccccc12)Nc1nc2c(s1)CCCC2
InChIKey: DGXFSLYPXQVMEP-UHFFFAOYSA-N
Molecular formula: C25H21N3O3S
Average molar mass: 443.5 g/mol
Monoisotopic mass: 443.13036271

Names & identifiers

Preferred name: 2-Oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl 2-phenylquinoline-4-carboxylate
IUPAC: [2-oxo-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)ethyl] 2-phenylquinoline-4-carboxylate

Names & synonyms

ZINC27463702-Oxo-2-[(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]ethyl 2-phenylquinoline-4-carboxylateDTXSID701123365MFCD03487912STK025283ZINC02746370AKOS005380035522651-45-2ZINC000002746370O=C(Nc1nc2c(s1)CCCC2)COC(=O)c1cc(nc2c1cccc2)c1ccccc12oxo2(4567tetrahydro13benzothiazol2ylamino)ethyl2phenylquinoline4carboxylate(2oxo2(4567tetrahydro13benzothiazol2ylamino)ethyl)2phenylquinoline4carboxylate

Show more names

2-Oxo-2-[(4,5,6,7-tetrahydro-2-benzothiazolyl)amino]ethyl 2-phenyl-4-quinolinecarboxylateC1CCC2=C(C1)N=C(S2)NC(=O)COC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5

Database identifiers

CAS: 522651-45-2
PubChem CID: 3905541
DTXSID: DTXSID701123365

Properties

Computed structural properties

XLogP: 5.1
Topological polar surface area: 109 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 6
Heavy atoms: 32
Formal charge: 0
Complexity: 671

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