4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide

C13H14N2O3S2 — CID 9101363

IUPAC4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
SMILESCn1ccs/c1=N/C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C13H14N2O3S2/c1-15-7-8-19-13(15)14-12(16)11-5-3-10(4-6-11)9-20(2,17)18/h3-8H,9H2,1-2H3/b14-13+
InChIKeyTUVDINLHILNMSK-BUHFOSPRSA-N
MW310.40 g/mol
LogP1.37
Rot. Bonds3

About 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide

4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide (PubChem CID 9101363) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
PubChem CID9101363
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide
SMILESCn1ccs/c1=N/C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C13H14N2O3S2/c1-15-7-8-19-13(15)14-12(16)11-5-3-10(4-6-11)9-20(2,17)18/h3-8H,9H2,1-2H3/b14-13+
InChIKeyTUVDINLHILNMSK-BUHFOSPRSA-N
XLogP1.37
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide (CID 9101363) is 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide is Cn1ccs/c1=N/C(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
The InChIKey is TUVDINLHILNMSK-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-15-7-8-19-13(15)14-12(16)11-5-3-10(4-6-11)9-20(2,17)18/h3-8H,9H2,1-2H3/b14-13+.
What are the key properties of 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide?
4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide has a molecular weight of 310.40 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-(3-methyl-1,3-thiazol-2-ylidene)benzamide is sourced from PubChem (CID 9101363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).