(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid

C18H12N2O4S — CID 8705747

IUPAC(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
SMILESN#CCOc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1
InChIInChI=1S/C18H12N2O4S/c19-9-10-23-13-7-5-12(6-8-13)11-16(17(21)22)25-18-20-14-3-1-2-4-15(14)24-18/h1-8,11H,10H2,(H,21,22)/b16-11+
InChIKeyNNKQWNYSJZSYLB-LFIBNONCSA-N
MW352.37 g/mol
LogP3.95
Rot. Bonds6

About (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid

(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid (PubChem CID 8705747) has the molecular formula C18H12N2O4S and a molecular weight of 352.37 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
PubChem CID8705747
Molecular FormulaC18H12N2O4S
Molecular Weight352.37 g/mol
Exact Mass352.05
IUPAC Name(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid
SMILESN#CCOc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1
InChIInChI=1S/C18H12N2O4S/c19-9-10-23-13-7-5-12(6-8-13)11-16(17(21)22)25-18-20-14-3-1-2-4-15(14)24-18/h1-8,11H,10H2,(H,21,22)/b16-11+
InChIKeyNNKQWNYSJZSYLB-LFIBNONCSA-N
XLogP3.95
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic 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

(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-phenylprop-2-enoic acid
CID 124657884
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 124658030
(Z)-3-[4-(cyanomethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706725
(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-phenylmethoxyphenyl)prop-2-enoate
CID 8705502
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoic acid
CID 8705749
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(3-ethoxy-4-hydroxyphenyl)prop-2-enoic acid
CID 8705575
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 8705743
(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)but-2-enedioic acid
CID 70435645
(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-(2-cyanophenyl)furan-2-yl]prop-2-enoic acid
CID 124658012

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid (CID 8705747) is (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid is N#CCOc1ccc(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid?
The InChIKey is NNKQWNYSJZSYLB-LFIBNONCSA-N. The full InChI is InChI=1S/C18H12N2O4S/c19-9-10-23-13-7-5-12(6-8-13)11-16(17(21)22)25-18-20-14-3-1-2-4-15(14)24-18/h1-8,11H,10H2,(H,21,22)/b16-11+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid?
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid has a molecular weight of 352.37 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-(cyanomethoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 8705747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).