4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid

C18H16N2O3S2 — CID 35271878

IUPAC4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
SMILESCCCC(=O)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1
InChIInChI=1S/C18H16N2O3S2/c1-2-3-16(21)20-18-19-13(10-24-18)15-9-8-14(25-15)11-4-6-12(7-5-11)17(22)23/h4-10H,2-3H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyOZCHHJLSIBPERQ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.98
Rot. Bonds6

About 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid

4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid (PubChem CID 35271878) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
PubChem CID35271878
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
SMILESCCCC(=O)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1
InChIInChI=1S/C18H16N2O3S2/c1-2-3-16(21)20-18-19-13(10-24-18)15-9-8-14(25-15)11-4-6-12(7-5-11)17(22)23/h4-10H,2-3H2,1H3,(H,22,23)(H,19,20,21)
InChIKeyOZCHHJLSIBPERQ-UHFFFAOYSA-N
XLogP4.98
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[2-[[2-(4-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid
CID 35271938
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]acetamide
CID 35271808
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[4-[4-[methyl(methylsulfonyl)amino]phenyl]-1,3-thiazol-2-yl]butanamide
CID 17412659
2-(4-methoxyphenyl)-N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]acetamide
CID 35271838
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]butanamide
CID 935726
N-(4-ethyl-1,3-thiazol-2-yl)butanamide
CID 87065374
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
N-[4-[5-(4-methylphenyl)thiophen-2-yl]-1,3-thiazol-2-yl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 35271857

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid (CID 35271878) is 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid is CCCC(=O)Nc1nc(-c2ccc(-c3ccc(C(=O)O)cc3)s2)cs1.
What is the InChIKey of 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
The InChIKey is OZCHHJLSIBPERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-2-3-16(21)20-18-19-13(10-24-18)15-9-8-14(25-15)11-4-6-12(7-5-11)17(22)23/h4-10H,2-3H2,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid?
4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid has a molecular weight of 372.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(butanoylamino)-1,3-thiazol-4-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 35271878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).