(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate

C16H13NO4S3 — CID 18203452

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H13NO4S3/c1-24(19,20)14-4-2-3-11(7-14)16(18)21-8-13-10-23-15(17-13)12-5-6-22-9-12/h2-7,9-10H,8H2,1H3
InChIKeyRZTSCKFCYANYQX-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.63
Rot. Bonds5

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate (PubChem CID 18203452) has the molecular formula C16H13NO4S3 and a molecular weight of 379.48 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
PubChem CID18203452
Molecular FormulaC16H13NO4S3
Molecular Weight379.48 g/mol
Exact Mass379.00
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate
SMILESCS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccsc3)n2)c1
InChIInChI=1S/C16H13NO4S3/c1-24(19,20)14-4-2-3-11(7-14)16(18)21-8-13-10-23-15(17-13)12-5-6-22-9-12/h2-7,9-10H,8H2,1H3
InChIKeyRZTSCKFCYANYQX-UHFFFAOYSA-N
XLogP3.63
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dimethylquinoxaline-6-carboxylate
CID 8945238
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3,4-dimethoxybenzoate
CID 8649074
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2,3-dioxo-1,4-dihydroquinoxaline-6-carboxylate
CID 8888083
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(4-methylphenyl)sulfamoyl]benzoate
CID 25039398
(2-phenyl-1,3-thiazol-4-yl)methyl 3-[(2-chlorophenyl)sulfamoyl]benzoate
CID 25038213
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(trifluoromethyl)benzoate
CID 7860078
[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl 3-chlorobenzoate
CID 7860043
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521683
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 2-acetamido-3-methylbenzoate
CID 16625749
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 43033404
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 8752384

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate (CID 18203452) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate is CS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccsc3)n2)c1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate?
The InChIKey is RZTSCKFCYANYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S3/c1-24(19,20)14-4-2-3-11(7-14)16(18)21-8-13-10-23-15(17-13)12-5-6-22-9-12/h2-7,9-10H,8H2,1H3.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate has a molecular weight of 379.48 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl 3-methylsulfonylbenzoate is sourced from PubChem (CID 18203452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).