5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

C14H14N2O4S — CID 79397786

IUPAC5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccc(CO)cc2)c1C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-8-11(14(19)20)13(21-15-8)16(2)12(18)10-5-3-9(7-17)4-6-10/h3-6,17H,7H2,1-2H3,(H,19,20)
InChIKeyFNCPSBBRBWGWEY-UHFFFAOYSA-N
MW306.34 g/mol
LogP1.92
Rot. Bonds4

About 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid

5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 79397786) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID79397786
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC Name5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(N(C)C(=O)c2ccc(CO)cc2)c1C(=O)O
InChIInChI=1S/C14H14N2O4S/c1-8-11(14(19)20)13(21-15-8)16(2)12(18)10-5-3-9(7-17)4-6-10/h3-6,17H,7H2,1-2H3,(H,19,20)
InChIKeyFNCPSBBRBWGWEY-UHFFFAOYSA-N
XLogP1.92
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid (CID 79397786) is 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is Cc1nsc(N(C)C(=O)c2ccc(CO)cc2)c1C(=O)O.
What is the InChIKey of 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is FNCPSBBRBWGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-8-11(14(19)20)13(21-15-8)16(2)12(18)10-5-3-9(7-17)4-6-10/h3-6,17H,7H2,1-2H3,(H,19,20).
What are the key properties of 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid?
5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 306.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(hydroxymethyl)benzoyl]-methylamino]-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 79397786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).