3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide

C14H10Cl2N4OS — CID 90742892

IUPAC3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide
SMILESCN(N=CC(C#N)c1ccccc1)C(=O)c1snc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2N4OS/c1-20(14(21)12-11(15)13(16)19-22-12)18-8-10(7-17)9-5-3-2-4-6-9/h2-6,8,10H,1H3
InChIKeyMQEZULLDMSHTLM-UHFFFAOYSA-N
MW353.23 g/mol
LogP3.82
Rot. Bonds4

About 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide

3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide (PubChem CID 90742892) has the molecular formula C14H10Cl2N4OS and a molecular weight of 353.23 g/mol. Its IUPAC name is 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide
PubChem CID90742892
Molecular FormulaC14H10Cl2N4OS
Molecular Weight353.23 g/mol
Exact Mass352.00
IUPAC Name3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide
SMILESCN(N=CC(C#N)c1ccccc1)C(=O)c1snc(Cl)c1Cl
InChIInChI=1S/C14H10Cl2N4OS/c1-20(14(21)12-11(15)13(16)19-22-12)18-8-10(7-17)9-5-3-2-4-6-9/h2-6,8,10H,1H3
InChIKeyMQEZULLDMSHTLM-UHFFFAOYSA-N
XLogP3.82
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 53.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide?
The IUPAC name of 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide (CID 90742892) is 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide.
What is the SMILES notation for 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide?
The canonical SMILES for 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide is CN(N=CC(C#N)c1ccccc1)C(=O)c1snc(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide?
The InChIKey is MQEZULLDMSHTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N4OS/c1-20(14(21)12-11(15)13(16)19-22-12)18-8-10(7-17)9-5-3-2-4-6-9/h2-6,8,10H,1H3.
What are the key properties of 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide?
3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide has a molecular weight of 353.23 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(2-cyano-2-phenylethylidene)amino]-N-methyl-1,2-thiazole-5-carboxamide is sourced from PubChem (CID 90742892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).