2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole

C17H18ClNO2S3 — CID 2742661

IUPAC2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole
SMILESCc1c(-c2csc(CS(=O)(=O)C(C)(C)C)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H18ClNO2S3/c1-10-12-7-11(18)5-6-14(12)23-16(10)13-8-22-15(19-13)9-24(20,21)17(2,3)4/h5-8H,9H2,1-4H3
InChIKeySZHVWTRSFHQFAW-UHFFFAOYSA-N
MW399.99 g/mol
LogP5.70
Rot. Bonds3

About 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole

2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole (PubChem CID 2742661) has the molecular formula C17H18ClNO2S3 and a molecular weight of 399.99 g/mol. Its IUPAC name is 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole
PubChem CID2742661
Molecular FormulaC17H18ClNO2S3
Molecular Weight399.99 g/mol
Exact Mass399.02
IUPAC Name2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole
SMILESCc1c(-c2csc(CS(=O)(=O)C(C)(C)C)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C17H18ClNO2S3/c1-10-12-7-11(18)5-6-14(12)23-16(10)13-8-22-15(19-13)9-24(20,21)17(2,3)4/h5-8H,9H2,1-4H3
InChIKeySZHVWTRSFHQFAW-UHFFFAOYSA-N
XLogP5.70
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.99
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole?
The IUPAC name of 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole (CID 2742661) is 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole.
What is the SMILES notation for 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole?
The canonical SMILES for 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole is Cc1c(-c2csc(CS(=O)(=O)C(C)(C)C)n2)sc2ccc(Cl)cc12.
What is the InChIKey of 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole?
The InChIKey is SZHVWTRSFHQFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S3/c1-10-12-7-11(18)5-6-14(12)23-16(10)13-8-22-15(19-13)9-24(20,21)17(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole?
2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole has a molecular weight of 399.99 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylmethyl)-4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1,3-thiazole is sourced from PubChem (CID 2742661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).