(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

C21H17N3O3S — CID 2493822

IUPAC(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2nccs2)cc1OCc1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-26-18-8-7-16(12-19(18)27-14-15-5-3-2-4-6-15)11-17(13-22)20(25)24-21-23-9-10-28-21/h2-12H,14H2,1H3,(H,23,24,25)/b17-11+
InChIKeyJTTCURUFXZZKJF-GZTJUZNOSA-N
MW391.45 g/mol
LogP4.28
Rot. Bonds7

About (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 2493822) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID2493822
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)Nc2nccs2)cc1OCc1ccccc1
InChIInChI=1S/C21H17N3O3S/c1-26-18-8-7-16(12-19(18)27-14-15-5-3-2-4-6-15)11-17(13-22)20(25)24-21-23-9-10-28-21/h2-12H,14H2,1H3,(H,23,24,25)/b17-11+
InChIKeyJTTCURUFXZZKJF-GZTJUZNOSA-N
XLogP4.28
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-3-(2-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2714174
(Z)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoic acid
CID 27422712
(E)-2-cyano-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623313
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170915853
(Z)-3-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170913696
(Z)-2-cyano-3-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170912782
2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070945
propan-2-yl (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enoate
CID 6041113
(Z)-3-[4-[2-(4-acetamidophenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 170916285
(Z)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-quinolin-5-ylprop-2-enamide
CID 2404333
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 2493822) is (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)Nc2nccs2)cc1OCc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is JTTCURUFXZZKJF-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-18-8-7-16(12-19(18)27-14-15-5-3-2-4-6-15)11-17(13-22)20(25)24-21-23-9-10-28-21/h2-12H,14H2,1H3,(H,23,24,25)/b17-11+.
What are the key properties of (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2493822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).