3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid

C20H20N2O4S — CID 171339380

IUPAC3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid
SMILESCc1nc(C)c(-c2cccc(C(=O)Nc3cccc(CO)c3)c2)s1.O=CO
InChIInChI=1S/C19H18N2O2S.CH2O2/c1-12-18(24-13(2)20-12)15-6-4-7-16(10-15)19(23)21-17-8-3-5-14(9-17)11-22;2-1-3/h3-10,22H,11H2,1-2H3,(H,21,23);1H,(H,2,3)
InChIKeyYSRANJSYPXIXCL-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.87
Rot. Bonds4

About 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid

3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid (PubChem CID 171339380) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid.

Molecular Properties

Compound Name3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid
PubChem CID171339380
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid
SMILESCc1nc(C)c(-c2cccc(C(=O)Nc3cccc(CO)c3)c2)s1.O=CO
InChIInChI=1S/C19H18N2O2S.CH2O2/c1-12-18(24-13(2)20-12)15-6-4-7-16(10-15)19(23)21-17-8-3-5-14(9-17)11-22;2-1-3/h3-10,22H,11H2,1-2H3,(H,21,23);1H,(H,2,3)
InChIKeyYSRANJSYPXIXCL-UHFFFAOYSA-N
XLogP3.87
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic 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-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid?
The IUPAC name of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid (CID 171339380) is 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid.
What is the SMILES notation for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid?
The canonical SMILES for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid is Cc1nc(C)c(-c2cccc(C(=O)Nc3cccc(CO)c3)c2)s1.O=CO.
What is the InChIKey of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid?
The InChIKey is YSRANJSYPXIXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S.CH2O2/c1-12-18(24-13(2)20-12)15-6-4-7-16(10-15)19(23)21-17-8-3-5-14(9-17)11-22;2-1-3/h3-10,22H,11H2,1-2H3,(H,21,23);1H,(H,2,3).
What are the key properties of 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid?
3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid has a molecular weight of 384.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[3-(hydroxymethyl)phenyl]benzamide;formic acid is sourced from PubChem (CID 171339380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).