4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C16H18N2O5S — CID 861947

IUPAC4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(-c2csc(N(C)C(=O)CCC(=O)O)n2)c1
InChIInChI=1S/C16H18N2O5S/c1-18(14(19)6-7-15(20)21)16-17-12(9-24-16)11-8-10(22-2)4-5-13(11)23-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)
InChIKeyWQKMFFAOPWLQJI-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.65
Rot. Bonds7

About 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 861947) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID861947
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(OC)c(-c2csc(N(C)C(=O)CCC(=O)O)n2)c1
InChIInChI=1S/C16H18N2O5S/c1-18(14(19)6-7-15(20)21)16-17-12(9-24-16)11-8-10(22-2)4-5-13(11)23-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,21)
InChIKeyWQKMFFAOPWLQJI-UHFFFAOYSA-N
XLogP2.65
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 3369631
2-chloro-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 171700082
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-ethylcyclopropanecarboxamide
CID 861950
4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 675262
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-ethyl-4-fluorobenzamide
CID 1138516
N-benzyl-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]cyclopropanecarboxamide
CID 1138529
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]propanamide
CID 861937
3-[acetyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]propyl-diethylazanium
CID 7124348
2-[[4-[[benzyl-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]acetic acid
CID 23939520
2-(4-chlorophenoxy)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(3-methoxypropyl)acetamide
CID 3172936
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-N-(2-phenylethyl)pyridine-4-carboxamide
CID 1138551
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 4263247

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 861947) is 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is COc1ccc(OC)c(-c2csc(N(C)C(=O)CCC(=O)O)n2)c1.
What is the InChIKey of 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is WQKMFFAOPWLQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-18(14(19)6-7-15(20)21)16-17-12(9-24-16)11-8-10(22-2)4-5-13(11)23-3/h4-5,8-9H,6-7H2,1-3H3,(H,20,21).
What are the key properties of 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 350.40 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 861947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).