2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid

C16H16N2O7S — CID 155964490

IUPAC2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
SMILESCOc1ccc(-c2nc(C(=O)NC(CC(=O)O)C(=O)O)cs2)cc1OC
InChIInChI=1S/C16H16N2O7S/c1-24-11-4-3-8(5-12(11)25-2)15-18-10(7-26-15)14(21)17-9(16(22)23)6-13(19)20/h3-5,7,9H,6H2,1-2H3,(H,17,21)(H,19,20)(H,22,23)
InChIKeyGFTCDJHCWSXDDT-UHFFFAOYSA-N
MW380.38 g/mol
LogP1.49
Rot. Bonds8

About 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid

2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid (PubChem CID 155964490) has the molecular formula C16H16N2O7S and a molecular weight of 380.38 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
PubChem CID155964490
Molecular FormulaC16H16N2O7S
Molecular Weight380.38 g/mol
Exact Mass380.07
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid
SMILESCOc1ccc(-c2nc(C(=O)NC(CC(=O)O)C(=O)O)cs2)cc1OC
InChIInChI=1S/C16H16N2O7S/c1-24-11-4-3-8(5-12(11)25-2)15-18-10(7-26-15)14(21)17-9(16(22)23)6-13(19)20/h3-5,7,9H,6H2,1-2H3,(H,17,21)(H,19,20)(H,22,23)
InChIKeyGFTCDJHCWSXDDT-UHFFFAOYSA-N
XLogP1.49
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbohydrazide
CID 1478837
methyl (2R)-2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 9089818
2-(3,4-dimethoxyphenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 24502013
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-phenylpropyl]-1,3-thiazole-4-carboxamide
CID 9090037
2-(3,4-dimethoxyphenyl)-N-[(1R)-1-pyridin-3-ylethyl]-1,3-thiazole-4-carboxamide
CID 51647272
2-(3,4-dimethoxyphenyl)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]-1,3-thiazole-4-carboxamide
CID 27231015
2-(3,4-dimethoxyphenyl)-N-(4-ethylphenyl)-1,3-thiazole-4-carboxamide
CID 9078146
2-(3,4-dimethoxyphenyl)-N-(4-methylsulfanylphenyl)-1,3-thiazole-4-carboxamide
CID 9180409
2-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazole-4-carboxamide
CID 18157378
2-(3,4-dimethoxyphenyl)-N-(3,4,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 166212983
2-(3,4-dimethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 8561370
N-cyclopropyl-2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066159

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid (CID 155964490) is 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid is COc1ccc(-c2nc(C(=O)NC(CC(=O)O)C(=O)O)cs2)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid?
The InChIKey is GFTCDJHCWSXDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O7S/c1-24-11-4-3-8(5-12(11)25-2)15-18-10(7-26-15)14(21)17-9(16(22)23)6-13(19)20/h3-5,7,9H,6H2,1-2H3,(H,17,21)(H,19,20)(H,22,23).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid?
2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid has a molecular weight of 380.38 g/mol, XLogP of 1.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 155964490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).