2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate

C13H13N2O4S- — CID 9149034

IUPAC2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1cccc(CNc2nc(C)c(C(=O)[O-])s2)c1O
InChIInChI=1S/C13H14N2O4S/c1-7-11(12(17)18)20-13(15-7)14-6-8-4-3-5-9(19-2)10(8)16/h3-5,16H,6H2,1-2H3,(H,14,15)(H,17,18)/p-1
InChIKeyYJTCJGSPUFFQKY-UHFFFAOYSA-M
MW293.32 g/mol
LogP1.14
Rot. Bonds5

About 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate

2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 9149034) has the molecular formula C13H13N2O4S- and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID9149034
Molecular FormulaC13H13N2O4S-
Molecular Weight293.32 g/mol
Exact Mass293.06
IUPAC Name2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOc1cccc(CNc2nc(C)c(C(=O)[O-])s2)c1O
InChIInChI=1S/C13H14N2O4S/c1-7-11(12(17)18)20-13(15-7)14-6-8-4-3-5-9(19-2)10(8)16/h3-5,16H,6H2,1-2H3,(H,14,15)(H,17,18)/p-1
InChIKeyYJTCJGSPUFFQKY-UHFFFAOYSA-M
XLogP1.14
TPSA94.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
2-methoxy-6-[[(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]phenol
CID 83310077
2-[(4-tert-butylphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 9149194
2-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-6-methoxyphenol
CID 133469932
2-methoxy-6-[[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenol
CID 133448186
2-(benzylamino)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152845
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905
4-methyl-2-[2-(2-phenylphenoxy)ethylamino]-1,3-thiazole-5-carboxylate
CID 9156219
2-N,6-N-bis[(2-hydroxy-3-methoxyphenyl)methyl]pyridine-2,6-dicarboxamide
CID 155884619
2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149311
4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149279
N-[(2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944961

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 9149034) is 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate is COc1cccc(CNc2nc(C)c(C(=O)[O-])s2)c1O.
What is the InChIKey of 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is YJTCJGSPUFFQKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14N2O4S/c1-7-11(12(17)18)20-13(15-7)14-6-8-4-3-5-9(19-2)10(8)16/h3-5,16H,6H2,1-2H3,(H,14,15)(H,17,18)/p-1.
What are the key properties of 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 293.32 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-3-methoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 9149034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).