(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C17H13ClN2O2S — CID 9212443

IUPAC(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C17H13ClN2O2S/c1-4-5-22-16-14(18)7-12(8-15(16)21-3)6-13(9-19)17-20-11(2)10-23-17/h1,6-8,10H,5H2,2-3H3/b13-6+
InChIKeyVAJJYWHJHVZGIN-AWNIVKPZSA-N
MW344.82 g/mol
LogP4.19
Rot. Bonds5

About (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 9212443) has the molecular formula C17H13ClN2O2S and a molecular weight of 344.82 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
PubChem CID9212443
Molecular FormulaC17H13ClN2O2S
Molecular Weight344.82 g/mol
Exact Mass344.04
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
SMILESC#CCOc1c(Cl)cc(/C=C(\C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C17H13ClN2O2S/c1-4-5-22-16-14(18)7-12(8-15(16)21-3)6-13(9-19)17-20-11(2)10-23-17/h1,6-8,10H,5H2,2-3H3/b13-6+
InChIKeyVAJJYWHJHVZGIN-AWNIVKPZSA-N
XLogP4.19
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile 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)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 9342423
(Z)-3-(3,5-dichloro-4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536575
(Z)-3-(3,5-dichloro-4-propoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110535626
(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110532290
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136924239
N-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030054
(Z)-3-(3-methoxy-4-pentoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 110536320
(Z)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136822231
(Z)-3-(3-ethoxy-4-hydroxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 136926689
(E)-3-(3,5-dichloro-4-hydroxyphenyl)-2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 135651694
(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3,5-dimethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 110530315
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7788318

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 9212443) is (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is C#CCOc1c(Cl)cc(/C=C(\C#N)c2nc(C)cs2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
The InChIKey is VAJJYWHJHVZGIN-AWNIVKPZSA-N. The full InChI is InChI=1S/C17H13ClN2O2S/c1-4-5-22-16-14(18)7-12(8-15(16)21-3)6-13(9-19)17-20-11(2)10-23-17/h1,6-8,10H,5H2,2-3H3/b13-6+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?
(E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 344.82 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 9212443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).