3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid

C21H13NO6S — CID 124657850

IUPAC3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)Sc1nc2ccccc2o1
InChIInChI=1S/C21H13NO6S/c23-19(24)13-5-3-4-12(10-13)16-9-8-14(27-16)11-18(20(25)26)29-21-22-15-6-1-2-7-17(15)28-21/h1-11H,(H,23,24)(H,25,26)/b18-11-
InChIKeyYZMDWMCIXLZIPY-WQRHYEAKSA-N
MW407.40 g/mol
LogP5.00
Rot. Bonds6

About 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid

3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid (PubChem CID 124657850) has the molecular formula C21H13NO6S and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid
PubChem CID124657850
Molecular FormulaC21H13NO6S
Molecular Weight407.40 g/mol
Exact Mass407.05
IUPAC Name3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid
SMILESO=C(O)/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)Sc1nc2ccccc2o1
InChIInChI=1S/C21H13NO6S/c23-19(24)13-5-3-4-12(10-13)16-9-8-14(27-16)11-18(20(25)26)29-21-22-15-6-1-2-7-17(15)28-21/h1-11H,(H,23,24)(H,25,26)/b18-11-
InChIKeyYZMDWMCIXLZIPY-WQRHYEAKSA-N
XLogP5.00
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(3-chlorophenyl)furan-2-yl]prop-2-enoic acid
CID 8705472
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 124658012
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-bromo-5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705704
3-[5-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 5286533
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 8705732
3-[5-[2-(2-chlorophenyl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 926440
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid (CID 124657850) is 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid is O=C(O)/C(=C/c1ccc(-c2cccc(C(=O)O)c2)o1)Sc1nc2ccccc2o1.
What is the InChIKey of 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid?
The InChIKey is YZMDWMCIXLZIPY-WQRHYEAKSA-N. The full InChI is InChI=1S/C21H13NO6S/c23-19(24)13-5-3-4-12(10-13)16-9-8-14(27-16)11-18(20(25)26)29-21-22-15-6-1-2-7-17(15)28-21/h1-11H,(H,23,24)(H,25,26)/b18-11-.
What are the key properties of 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid?
3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid has a molecular weight of 407.40 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 124657850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).