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

C17H13Cl2NO2S3 — CID 4052259

IUPAC4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1nc(CSc2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO2S3/c18-12-1-5-15(6-2-12)23-9-14-10-24-17(20-14)11-25(21,22)16-7-3-13(19)4-8-16/h1-8,10H,9,11H2
InChIKeyQWWXSMJEOILGQV-UHFFFAOYSA-N
MW430.40 g/mol
LogP5.72
Rot. Bonds6

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

4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole (PubChem CID 4052259) has the molecular formula C17H13Cl2NO2S3 and a molecular weight of 430.40 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole
PubChem CID4052259
Molecular FormulaC17H13Cl2NO2S3
Molecular Weight430.40 g/mol
Exact Mass428.95
IUPAC Name4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole
SMILESO=S(=O)(Cc1nc(CSc2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2NO2S3/c18-12-1-5-15(6-2-12)23-9-14-10-24-17(20-14)11-25(21,22)16-7-3-13(19)4-8-16/h1-8,10H,9,11H2
InChIKeyQWWXSMJEOILGQV-UHFFFAOYSA-N
XLogP5.72
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.40
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole?
The IUPAC name of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole (CID 4052259) is 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole?
The canonical SMILES for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole is O=S(=O)(Cc1nc(CSc2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole?
The InChIKey is QWWXSMJEOILGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO2S3/c18-12-1-5-15(6-2-12)23-9-14-10-24-17(20-14)11-25(21,22)16-7-3-13(19)4-8-16/h1-8,10H,9,11H2.
What are the key properties of 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole?
4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole has a molecular weight of 430.40 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfanylmethyl]-2-[(4-chlorophenyl)sulfonylmethyl]-1,3-thiazole is sourced from PubChem (CID 4052259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).