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

C17H14ClNS2 — CID 46083230

IUPAC2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1cccc(SCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H14ClNS2/c1-12-3-2-4-16(9-12)20-10-15-11-21-17(19-15)13-5-7-14(18)8-6-13/h2-9,11H,10H2,1H3
InChIKeyIDPNGGUEMPMGSM-UHFFFAOYSA-N
MW331.89 g/mol
LogP6.06
Rot. Bonds4

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

2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole (PubChem CID 46083230) has the molecular formula C17H14ClNS2 and a molecular weight of 331.89 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
PubChem CID46083230
Molecular FormulaC17H14ClNS2
Molecular Weight331.89 g/mol
Exact Mass331.03
IUPAC Name2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
SMILESCc1cccc(SCc2csc(-c3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C17H14ClNS2/c1-12-3-2-4-16(9-12)20-10-15-11-21-17(19-15)13-5-7-14(18)8-6-13/h2-9,11H,10H2,1H3
InChIKeyIDPNGGUEMPMGSM-UHFFFAOYSA-N
XLogP6.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.89
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole (CID 46083230) is 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole is Cc1cccc(SCc2csc(-c3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
The InChIKey is IDPNGGUEMPMGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNS2/c1-12-3-2-4-16(9-12)20-10-15-11-21-17(19-15)13-5-7-14(18)8-6-13/h2-9,11H,10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole?
2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole has a molecular weight of 331.89 g/mol, XLogP of 6.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 46083230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).