3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid

C15H10N2O4S2 — CID 155664074

IUPAC3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
SMILESCSC(=O)c1csc(C(=O)c2cn(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C15H10N2O4S2/c1-22-14(19)10-7-23-13(16-10)12(18)9-6-17(15(20)21)11-5-3-2-4-8(9)11/h2-7H,1H3,(H,20,21)
InChIKeyUBVBTVSEGZWNQY-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.36
Rot. Bonds3

About 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid

3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid (PubChem CID 155664074) has the molecular formula C15H10N2O4S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
PubChem CID155664074
Molecular FormulaC15H10N2O4S2
Molecular Weight346.39 g/mol
Exact Mass346.01
IUPAC Name3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid
SMILESCSC(=O)c1csc(C(=O)c2cn(C(=O)O)c3ccccc23)n1
InChIInChI=1S/C15H10N2O4S2/c1-22-14(19)10-7-23-13(16-10)12(18)9-6-17(15(20)21)11-5-3-2-4-8(9)11/h2-7H,1H3,(H,20,21)
InChIKeyUBVBTVSEGZWNQY-UHFFFAOYSA-N
XLogP3.36
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid?
The IUPAC name of 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid (CID 155664074) is 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid.
What is the SMILES notation for 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid?
The canonical SMILES for 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid is CSC(=O)c1csc(C(=O)c2cn(C(=O)O)c3ccccc23)n1.
What is the InChIKey of 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid?
The InChIKey is UBVBTVSEGZWNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O4S2/c1-22-14(19)10-7-23-13(16-10)12(18)9-6-17(15(20)21)11-5-3-2-4-8(9)11/h2-7H,1H3,(H,20,21).
What are the key properties of 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid?
3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylcarbonyl-1,3-thiazole-2-carbonyl)indole-1-carboxylic acid is sourced from PubChem (CID 155664074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).