2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile

C11H7ClN2S2 — CID 82423217

IUPAC2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H7ClN2S2/c12-8-1-3-9(4-2-8)15-7-11-14-6-10(5-13)16-11/h1-4,6H,7H2
InChIKeyOMOPGRAEEOGWEK-UHFFFAOYSA-N
MW266.78 g/mol
LogP3.96
Rot. Bonds3

About 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile

2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile (PubChem CID 82423217) has the molecular formula C11H7ClN2S2 and a molecular weight of 266.78 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile
PubChem CID82423217
Molecular FormulaC11H7ClN2S2
Molecular Weight266.78 g/mol
Exact Mass265.97
IUPAC Name2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile
SMILESN#Cc1cnc(CSc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H7ClN2S2/c12-8-1-3-9(4-2-8)15-7-11-14-6-10(5-13)16-11/h1-4,6H,7H2
InChIKeyOMOPGRAEEOGWEK-UHFFFAOYSA-N
XLogP3.96
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.78
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile (CID 82423217) is 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile is N#Cc1cnc(CSc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile?
The InChIKey is OMOPGRAEEOGWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2S2/c12-8-1-3-9(4-2-8)15-7-11-14-6-10(5-13)16-11/h1-4,6H,7H2.
What are the key properties of 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile?
2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile has a molecular weight of 266.78 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82423217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).