(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid

C21H12N2O4S — CID 124658012

IUPAC(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
SMILESN#Cc1ccccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)o1
InChIInChI=1S/C21H12N2O4S/c22-12-13-5-1-2-6-15(13)17-10-9-14(26-17)11-19(20(24)25)28-21-23-16-7-3-4-8-18(16)27-21/h1-11H,(H,24,25)/b19-11-
InChIKeyVKIMQRRZSWFBMP-ODLFYWEKSA-N
MW388.40 g/mol
LogP5.18
Rot. Bonds5

About (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 124658012) has the molecular formula C21H12N2O4S and a molecular weight of 388.40 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID124658012
Molecular FormulaC21H12N2O4S
Molecular Weight388.40 g/mol
Exact Mass388.05
IUPAC Name(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
SMILESN#Cc1ccccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)o1
InChIInChI=1S/C21H12N2O4S/c22-12-13-5-1-2-6-15(13)17-10-9-14(26-17)11-19(20(24)25)28-21-23-16-7-3-4-8-18(16)27-21/h1-11H,(H,24,25)/b19-11-
InChIKeyVKIMQRRZSWFBMP-ODLFYWEKSA-N
XLogP5.18
TPSA100.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.40
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-2-carboxyethenyl]furan-2-yl]benzoic acid
CID 124657850
(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-phenylprop-2-enoic acid
CID 124657884
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)but-2-enedioic acid
CID 70435645
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 8705629
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
CID 8705747
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-bromo-5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705704
S-(1,3-benzoxazol-2-yl) benzenecarbothioate
CID 794341
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 8705641
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(5-bromo-2-methoxyphenyl)prop-2-enoic acid
CID 8705621

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid (CID 124658012) is (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid is N#Cc1ccccc1-c1ccc(/C=C(\Sc2nc3ccccc3o2)C(=O)O)o1.
What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is VKIMQRRZSWFBMP-ODLFYWEKSA-N. The full InChI is InChI=1S/C21H12N2O4S/c22-12-13-5-1-2-6-15(13)17-10-9-14(26-17)11-19(20(24)25)28-21-23-16-7-3-4-8-18(16)27-21/h1-11H,(H,24,25)/b19-11-.
What are the key properties of (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid?
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 388.40 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[5-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 124658012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).