4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole

C18H18ClNO2S3 — CID 2739637

IUPAC4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2sccc2CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClNO2S3/c1-18(2,3)15-10-24-17(20-15)16-12(8-9-23-16)11-25(21,22)14-6-4-13(19)5-7-14/h4-10H,11H2,1-3H3
InChIKeyDADIWFOTTCOGHU-UHFFFAOYSA-N
MW412.00 g/mol
LogP5.80
Rot. Bonds4

About 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole

4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole (PubChem CID 2739637) has the molecular formula C18H18ClNO2S3 and a molecular weight of 412.00 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole
PubChem CID2739637
Molecular FormulaC18H18ClNO2S3
Molecular Weight412.00 g/mol
Exact Mass411.02
IUPAC Name4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole
SMILESCC(C)(C)c1csc(-c2sccc2CS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H18ClNO2S3/c1-18(2,3)15-10-24-17(20-15)16-12(8-9-23-16)11-25(21,22)14-6-4-13(19)5-7-14/h4-10H,11H2,1-3H3
InChIKeyDADIWFOTTCOGHU-UHFFFAOYSA-N
XLogP5.80
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.00
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole?
The IUPAC name of 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole (CID 2739637) is 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole.
What is the SMILES notation for 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole?
The canonical SMILES for 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole is CC(C)(C)c1csc(-c2sccc2CS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole?
The InChIKey is DADIWFOTTCOGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO2S3/c1-18(2,3)15-10-24-17(20-15)16-12(8-9-23-16)11-25(21,22)14-6-4-13(19)5-7-14/h4-10H,11H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole?
4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole has a molecular weight of 412.00 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-[(4-chlorophenyl)sulfonylmethyl]thiophen-2-yl]-1,3-thiazole is sourced from PubChem (CID 2739637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).