4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid

C11H9NO2S2 — CID 660591

IUPAC4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid
SMILESCc1c(C(=O)O)sc(=S)n1-c1ccccc1
InChIInChI=1S/C11H9NO2S2/c1-7-9(10(13)14)16-11(15)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKeyWMNTVZQDOLJKNS-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.27
Rot. Bonds2

About 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid

4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid (PubChem CID 660591) has the molecular formula C11H9NO2S2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid
PubChem CID660591
Molecular FormulaC11H9NO2S2
Molecular Weight251.33 g/mol
Exact Mass251.01
IUPAC Name4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid
SMILESCc1c(C(=O)O)sc(=S)n1-c1ccccc1
InChIInChI=1S/C11H9NO2S2/c1-7-9(10(13)14)16-11(15)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKeyWMNTVZQDOLJKNS-UHFFFAOYSA-N
XLogP3.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid (CID 660591) is 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid is Cc1c(C(=O)O)sc(=S)n1-c1ccccc1.
What is the InChIKey of 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid?
The InChIKey is WMNTVZQDOLJKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2S2/c1-7-9(10(13)14)16-11(15)12(7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14).
What are the key properties of 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid?
4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 660591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).