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

C12H12N2O4S — CID 118987414

IUPAC2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(O)c(O)c2)sc1C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-6-10(11(17)18)19-12(14-6)13-5-7-2-3-8(15)9(16)4-7/h2-4,15-16H,5H2,1H3,(H,13,14)(H,17,18)
InChIKeyJVHKOSNCMQWXEC-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.17
Rot. Bonds4

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

2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 118987414) has the molecular formula C12H12N2O4S and a molecular weight of 280.31 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID118987414
Molecular FormulaC12H12N2O4S
Molecular Weight280.31 g/mol
Exact Mass280.05
IUPAC Name2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2ccc(O)c(O)c2)sc1C(=O)O
InChIInChI=1S/C12H12N2O4S/c1-6-10(11(17)18)19-12(14-6)13-5-7-2-3-8(15)9(16)4-7/h2-4,15-16H,5H2,1H3,(H,13,14)(H,17,18)
InChIKeyJVHKOSNCMQWXEC-UHFFFAOYSA-N
XLogP2.17
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 118987414) is 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2ccc(O)c(O)c2)sc1C(=O)O.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is JVHKOSNCMQWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-6-10(11(17)18)19-12(14-6)13-5-7-2-3-8(15)9(16)4-7/h2-4,15-16H,5H2,1H3,(H,13,14)(H,17,18).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 118987414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).