1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide

C21H14ClN5O2S — CID 137314382

IUPAC1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C1CS/C(=N\NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)N1
InChIInChI=1S/C21H14ClN5O2S/c22-14-7-3-1-6-12(14)18-19-13(11-5-2-4-8-15(11)23-19)9-16(24-18)20(29)26-27-21-25-17(28)10-30-21/h1-9,23H,10H2,(H,26,29)(H,25,27,28)
InChIKeyTWHMROASQFIUBM-UHFFFAOYSA-N
MW435.90 g/mol
LogP3.90
Rot. Bonds3

About 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide

1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide (PubChem CID 137314382) has the molecular formula C21H14ClN5O2S and a molecular weight of 435.90 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem CID137314382
Molecular FormulaC21H14ClN5O2S
Molecular Weight435.90 g/mol
Exact Mass435.06
IUPAC Name1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide
SMILESO=C1CS/C(=N\NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)N1
InChIInChI=1S/C21H14ClN5O2S/c22-14-7-3-1-6-12(14)18-19-13(11-5-2-4-8-15(11)23-19)9-16(24-18)20(29)26-27-21-25-17(28)10-30-21/h1-9,23H,10H2,(H,26,29)(H,25,27,28)
InChIKeyTWHMROASQFIUBM-UHFFFAOYSA-N
XLogP3.90
TPSA99.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]piperidine-4-carboxylic acid
CID 6217142
[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanol
CID 10686284
1-(2-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175123310
1-(4-fluorophenyl)-9H-pyrido[3,4-b]indole-3-carbohydrazide
CID 141453848
1-(4-chlorophenyl)-N-ethyl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172750422
1-(4-methoxyphenyl)-N-(propan-2-ylideneamino)-9H-pyrido[3,4-b]indole-3-carboxamide
CID 57392198
methyl 1-thiophen-2-yl-9H-pyrido[3,4-b]indole-3-carboxylate
CID 10590918
1-phenyl-N-propan-2-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 172843390
1-thiophen-3-yl-9H-pyrido[3,4-b]indole-3-carboxamide
CID 10541746
N-(2-aminoethyl)-1-(4-chlorophenyl)-9H-pyrido[3,4-b]indole-3-carboxamide;hydrochloride
CID 153312546
1-(2-benzylphenyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 175115962
2-[1-(2-chlorophenyl)-9H-pyrido[3,4-b]indol-3-yl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 44587961

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide (CID 137314382) is 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide is O=C1CS/C(=N\NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3Cl)n2)N1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide?
The InChIKey is TWHMROASQFIUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O2S/c22-14-7-3-1-6-12(14)18-19-13(11-5-2-4-8-15(11)23-19)9-16(24-18)20(29)26-27-21-25-17(28)10-30-21/h1-9,23H,10H2,(H,26,29)(H,25,27,28).
What are the key properties of 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide?
1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide has a molecular weight of 435.90 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[(Z)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]-9H-pyrido[3,4-b]indole-3-carboxamide is sourced from PubChem (CID 137314382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).