4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole

C16H11Cl2NS2 — CID 13209660

IUPAC4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole
SMILESCSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H11Cl2NS2/c1-20-16-19-14(10-2-6-12(17)7-3-10)15(21-16)11-4-8-13(18)9-5-11/h2-9H,1H3
InChIKeyRKONMCRPSGYUCA-UHFFFAOYSA-N
MW352.31 g/mol
LogP6.51
Rot. Bonds3

About 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole

4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole (PubChem CID 13209660) has the molecular formula C16H11Cl2NS2 and a molecular weight of 352.31 g/mol. Its IUPAC name is 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole.

Molecular Properties

Compound Name4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole
PubChem CID13209660
Molecular FormulaC16H11Cl2NS2
Molecular Weight352.31 g/mol
Exact Mass350.97
IUPAC Name4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole
SMILESCSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C16H11Cl2NS2/c1-20-16-19-14(10-2-6-12(17)7-3-10)15(21-16)11-4-8-13(18)9-5-11/h2-9H,1H3
InChIKeyRKONMCRPSGYUCA-UHFFFAOYSA-N
XLogP6.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.31
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole?
The IUPAC name of 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole (CID 13209660) is 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole.
What is the SMILES notation for 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole?
The canonical SMILES for 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole is CSc1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole?
The InChIKey is RKONMCRPSGYUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2NS2/c1-20-16-19-14(10-2-6-12(17)7-3-10)15(21-16)11-4-8-13(18)9-5-11/h2-9H,1H3.
What are the key properties of 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole?
4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole has a molecular weight of 352.31 g/mol, XLogP of 6.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-chlorophenyl)-2-methylsulfanyl-1,3-thiazole is sourced from PubChem (CID 13209660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).