5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid

C11H9ClN2O3S2 — CID 106697783

IUPAC5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCc2ccc(Cl)s2)nc1C(=O)O
InChIInChI=1S/C11H9ClN2O3S2/c1-5(15)9-8(10(16)17)14-11(19-9)13-4-6-2-3-7(12)18-6/h2-3H,4H2,1H3,(H,13,14)(H,16,17)
InChIKeyDDGULVSYFSQBSV-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.37
Rot. Bonds5

About 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697783) has the molecular formula C11H9ClN2O3S2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697783
Molecular FormulaC11H9ClN2O3S2
Molecular Weight316.79 g/mol
Exact Mass315.97
IUPAC Name5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCc2ccc(Cl)s2)nc1C(=O)O
InChIInChI=1S/C11H9ClN2O3S2/c1-5(15)9-8(10(16)17)14-11(19-9)13-4-6-2-3-7(12)18-6/h2-3H,4H2,1H3,(H,13,14)(H,16,17)
InChIKeyDDGULVSYFSQBSV-UHFFFAOYSA-N
XLogP3.37
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-acetyl-2-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 114181846
5-acetyl-2-(2-phenylethylamino)-1,3-thiazole-4-carboxylic acid
CID 106696786
5-acetyl-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697057
5-acetyl-2-[(3-cyanophenyl)methylamino]-1,3-thiazole-4-carboxylic acid
CID 106697479
5-acetyl-2-(3,3,3-trifluoropropylamino)-1,3-thiazole-4-carboxylic acid
CID 106697562
methyl 5-acetyl-2-[(2-chlorophenyl)methylamino]-1,3-thiazole-4-carboxylate
CID 106696757
5-acetyl-2-(2,4-dichloroanilino)-1,3-thiazole-4-carboxylic acid
CID 106696737
5-acetyl-2-(2,4,4-trimethylpentan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 106697415
5-acetyl-2-(5-chloro-2-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 106696876
5-acetyl-2-(3-cyclopropylpropylamino)-1,3-thiazole-4-carboxylic acid
CID 106698141
5-acetyl-2-[(2-methylpyrazol-3-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697269
5-acetyl-2-(3,5-dichloro-4-fluoroanilino)-1,3-thiazole-4-carboxylic acid
CID 107580557

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid (CID 106697783) is 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCc2ccc(Cl)s2)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DDGULVSYFSQBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S2/c1-5(15)9-8(10(16)17)14-11(19-9)13-4-6-2-3-7(12)18-6/h2-3H,4H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 316.79 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[(5-chlorothiophen-2-yl)methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).