(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

C22H20N4O4S — CID 126195077

IUPAC(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C22H20N4O4S/c1-3-29-19-10-15(11-20(21(27)28)31-22-24-14(2)25-26-22)8-9-18(19)30-13-17-7-5-4-6-16(17)12-23/h4-11H,3,13H2,1-2H3,(H,27,28)(H,24,25,26)/b20-11-
InChIKeyGSUZCBCFMXHJGT-JAIQZWGSSA-N
MW436.49 g/mol
LogP4.18
Rot. Bonds9

About (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid

(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (PubChem CID 126195077) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
PubChem CID126195077
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccccc1C#N
InChIInChI=1S/C22H20N4O4S/c1-3-29-19-10-15(11-20(21(27)28)31-22-24-14(2)25-26-22)8-9-18(19)30-13-17-7-5-4-6-16(17)12-23/h4-11H,3,13H2,1-2H3,(H,27,28)(H,24,25,26)/b20-11-
InChIKeyGSUZCBCFMXHJGT-JAIQZWGSSA-N
XLogP4.18
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]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

3-(3-bromo-4-phenylmethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 1382108
(E)-3-(3,4-dimethoxyphenyl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 936473
(E)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 761941
(E)-2-cyano-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-N-(3,5-dimethylphenyl)prop-2-enamide
CID 6086971
(Z)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid
CID 5422053
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
1-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-phenylurea
CID 1348038
N-[(5Z)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137131131
(2-cyanophenyl)methyl (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 8887692
(Z)-3-[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]prop-2-enoic acid
CID 8706589
2-[[4-[(1,3-diethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 3982945
3-[(5E)-5-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 18774056

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid (CID 126195077) is (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is CCOc1cc(/C=C(\Sc2n[nH]c(C)n2)C(=O)O)ccc1OCc1ccccc1C#N.
What is the InChIKey of (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
The InChIKey is GSUZCBCFMXHJGT-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-3-29-19-10-15(11-20(21(27)28)31-22-24-14(2)25-26-22)8-9-18(19)30-13-17-7-5-4-6-16(17)12-23/h4-11H,3,13H2,1-2H3,(H,27,28)(H,24,25,26)/b20-11-.
What are the key properties of (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid?
(Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid has a molecular weight of 436.49 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]prop-2-enoic acid is sourced from PubChem (CID 126195077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).