2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C16H14N2O4S — CID 99606154

IUPAC2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(C(=O)NCc2nc(C(=O)O)cs2)oc2c(C)cccc12
InChIInChI=1S/C16H14N2O4S/c1-8-4-3-5-10-9(2)14(22-13(8)10)15(19)17-6-12-18-11(7-23-12)16(20)21/h3-5,7H,6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyQYAQVSPYSOCQPF-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.13
Rot. Bonds4

About 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 99606154) has the molecular formula C16H14N2O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID99606154
Molecular FormulaC16H14N2O4S
Molecular Weight330.37 g/mol
Exact Mass330.07
IUPAC Name2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(C(=O)NCc2nc(C(=O)O)cs2)oc2c(C)cccc12
InChIInChI=1S/C16H14N2O4S/c1-8-4-3-5-10-9(2)14(22-13(8)10)15(19)17-6-12-18-11(7-23-12)16(20)21/h3-5,7H,6H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyQYAQVSPYSOCQPF-UHFFFAOYSA-N
XLogP3.13
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 99606154) is 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is Cc1c(C(=O)NCc2nc(C(=O)O)cs2)oc2c(C)cccc12.
What is the InChIKey of 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QYAQVSPYSOCQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4S/c1-8-4-3-5-10-9(2)14(22-13(8)10)15(19)17-6-12-18-11(7-23-12)16(20)21/h3-5,7H,6H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 330.37 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,7-dimethyl-1-benzofuran-2-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 99606154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).