2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

C10H9Cl2N3OS2 — CID 78887150

IUPAC2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)C2CC2(Cl)Cl)sc1SCC#N
InChIInChI=1S/C10H9Cl2N3OS2/c1-5-8(17-3-2-13)18-9(14-5)15-7(16)6-4-10(6,11)12/h6H,3-4H2,1H3,(H,14,15,16)
InChIKeyZRTKKYIBIBEIPE-UHFFFAOYSA-N
MW322.24 g/mol
LogP3.20
Rot. Bonds4

About 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide

2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 78887150) has the molecular formula C10H9Cl2N3OS2 and a molecular weight of 322.24 g/mol. Its IUPAC name is 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID78887150
Molecular FormulaC10H9Cl2N3OS2
Molecular Weight322.24 g/mol
Exact Mass320.96
IUPAC Name2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1nc(NC(=O)C2CC2(Cl)Cl)sc1SCC#N
InChIInChI=1S/C10H9Cl2N3OS2/c1-5-8(17-3-2-13)18-9(14-5)15-7(16)6-4-10(6,11)12/h6H,3-4H2,1H3,(H,14,15,16)
InChIKeyZRTKKYIBIBEIPE-UHFFFAOYSA-N
XLogP3.20
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.24
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-2-phenoxypropanamide
CID 87001779
3-amino-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 47058100
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(thiomorpholin-4-ylmethyl)benzamide
CID 51132936
2-butyl-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55787970
ethyl N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 47058106
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-4-(2-methylpropanoylamino)benzamide
CID 55788445
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylthiophene-2-carboxamide
CID 60517848
5-chloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 47047713
2,2-dichloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 139221869
N-[1-[[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55785434
N-[5-(2-amino-2-oxoethyl)sulfanyl-4-methyl-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 38309039
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55788254

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide (CID 78887150) is 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is Cc1nc(NC(=O)C2CC2(Cl)Cl)sc1SCC#N.
What is the InChIKey of 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is ZRTKKYIBIBEIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3OS2/c1-5-8(17-3-2-13)18-9(14-5)15-7(16)6-4-10(6,11)12/h6H,3-4H2,1H3,(H,14,15,16).
What are the key properties of 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide?
2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 322.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 78887150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).