[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate

C23H17N3O3S — CID 7533377

IUPAC[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)/C(C#N)=C2\Sc3ccccc3N2C)c2ccccc2n1
InChIInChI=1S/C23H17N3O3S/c1-14-11-16(15-7-3-4-8-18(15)25-14)23(28)29-13-20(27)17(12-24)22-26(2)19-9-5-6-10-21(19)30-22/h3-11H,13H2,1-2H3/b22-17-
InChIKeyIGZCTGPZJYJFKY-XLNRJJMWSA-N
MW415.47 g/mol
LogP4.25
Rot. Bonds4

About [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate

[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate (PubChem CID 7533377) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
PubChem CID7533377
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)/C(C#N)=C2\Sc3ccccc3N2C)c2ccccc2n1
InChIInChI=1S/C23H17N3O3S/c1-14-11-16(15-7-3-4-8-18(15)25-14)23(28)29-13-20(27)17(12-24)22-26(2)19-9-5-6-10-21(19)30-22/h3-11H,13H2,1-2H3/b22-17-
InChIKeyIGZCTGPZJYJFKY-XLNRJJMWSA-N
XLogP4.25
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate with MolForge

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Related Compounds

(2Z)-4-(2,4-dichlorophenoxy)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxobutanenitrile
CID 7434169
benzyl 2-methylquinoline-4-carboxylate
CID 804130
[2-(2-cyanoanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2454944
[2-oxo-2-(prop-2-ynylamino)ethyl] 2-methylquinoline-4-carboxylate
CID 8577430
[2-(butan-2-ylamino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 18074137
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-3-oxo-4-piperidin-1-ium-1-ylbutanenitrile
CID 9249700
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-methylquinoline-4-carboxylate
CID 2083757
[2-(3-fluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 8675808
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484413
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 2-methylquinoline-4-carboxylate
CID 2633522

Frequently Asked Questions

What is the IUPAC name of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate (CID 7533377) is [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)/C(C#N)=C2\Sc3ccccc3N2C)c2ccccc2n1.
What is the InChIKey of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate?
The InChIKey is IGZCTGPZJYJFKY-XLNRJJMWSA-N. The full InChI is InChI=1S/C23H17N3O3S/c1-14-11-16(15-7-3-4-8-18(15)25-14)23(28)29-13-20(27)17(12-24)22-26(2)19-9-5-6-10-21(19)30-22/h3-11H,13H2,1-2H3/b22-17-.
What are the key properties of [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate?
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate has a molecular weight of 415.47 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 7533377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).