4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid

C21H11FN2O4S — CID 58191227

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid
SMILES[C-]#[N+]c1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F
InChIInChI=1S/C21H11FN2O4S/c1-23-15-8-11(6-7-13(15)22)19-18(21(26)27)12(10-29-19)9-16(25)20-24-14-4-2-3-5-17(14)28-20/h2-8,10H,9H2,(H,26,27)
InChIKeyLQHAMGXPMNFPKY-UHFFFAOYSA-N
MW406.39 g/mol
LogP5.37
Rot. Bonds5

About 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid

4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid (PubChem CID 58191227) has the molecular formula C21H11FN2O4S and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid
PubChem CID58191227
Molecular FormulaC21H11FN2O4S
Molecular Weight406.39 g/mol
Exact Mass406.04
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid
SMILES[C-]#[N+]c1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F
InChIInChI=1S/C21H11FN2O4S/c1-23-15-8-11(6-7-13(15)22)19-18(21(26)27)12(10-29-19)9-16(25)20-24-14-4-2-3-5-17(14)28-20/h2-8,10H,9H2,(H,26,27)
InChIKeyLQHAMGXPMNFPKY-UHFFFAOYSA-N
XLogP5.37
TPSA84.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Fluorescent brightener 184
CID 292429
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
2-[2-[4-(5-Phenylpentylsulfanyl)phenoxy]acetyl]-1,3-benzoxazole-5-carboxylic acid
CID 9826222
2-(1,3-Benzoxazol-2-yl)-1-(4-methoxyphenyl)-3-(2-thienyl)-2-propen-1-one
CID 5735148
N-{2-methyl-5-[5-(propan-2-yl)-1,3-benzoxazol-2-yl]phenyl}thiophene-2-carboxamide
CID 15987519
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 9038315
N-[3-(1,3-benzoxazol-2-yl)phenyl]-2-(thiophen-2-yl)acetamide
CID 728446
5-[2-[4-(4-Fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
CID 137385146
N-[3-(1,3-benzoxazol-2-yl)phenyl]thiophene-2-carboxamide
CID 5097046
Methyl 2-(phenylsulfanylmethyl)-1,3-benzoxazole-5-carboxylate
CID 11220280
1-[5-(2-Benzoyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 171355342
Methyl 3-(1,3-benzoxazol-2-yl)-5-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 178294996

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid (CID 58191227) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid is [C-]#[N+]c1cc(-c2scc(CC(=O)c3nc4ccccc4o3)c2C(=O)O)ccc1F.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid?
The InChIKey is LQHAMGXPMNFPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11FN2O4S/c1-23-15-8-11(6-7-13(15)22)19-18(21(26)27)12(10-29-19)9-16(25)20-24-14-4-2-3-5-17(14)28-20/h2-8,10H,9H2,(H,26,27).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid?
4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid has a molecular weight of 406.39 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-(4-fluoro-3-isocyanophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).