3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide

C21H15ClN4O2S — CID 56530096

IUPAC3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CSCN2C(=O)c2cc3ccccc3c(Cl)n2)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-19-16-4-2-1-3-14(16)9-17(25-19)21(28)26-12-29-11-18(26)20(27)24-15-7-5-13(10-23)6-8-15/h1-9,18H,11-12H2,(H,24,27)
InChIKeyRYTGOCKIIZIZDA-UHFFFAOYSA-N
MW422.90 g/mol
LogP3.91
Rot. Bonds3

About 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide

3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide (PubChem CID 56530096) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
PubChem CID56530096
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC Name3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide
SMILESN#Cc1ccc(NC(=O)C2CSCN2C(=O)c2cc3ccccc3c(Cl)n2)cc1
InChIInChI=1S/C21H15ClN4O2S/c22-19-16-4-2-1-3-14(16)9-17(25-19)21(28)26-12-29-11-18(26)20(27)24-15-7-5-13(10-23)6-8-15/h1-9,18H,11-12H2,(H,24,27)
InChIKeyRYTGOCKIIZIZDA-UHFFFAOYSA-N
XLogP3.91
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.90
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
The IUPAC name of 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide (CID 56530096) is 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide is N#Cc1ccc(NC(=O)C2CSCN2C(=O)c2cc3ccccc3c(Cl)n2)cc1.
What is the InChIKey of 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
The InChIKey is RYTGOCKIIZIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c22-19-16-4-2-1-3-14(16)9-17(25-19)21(28)26-12-29-11-18(26)20(27)24-15-7-5-13(10-23)6-8-15/h1-9,18H,11-12H2,(H,24,27).
What are the key properties of 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide?
3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide has a molecular weight of 422.90 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroisoquinoline-3-carbonyl)-N-(4-cyanophenyl)-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 56530096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).