2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide

C21H17N3O3S — CID 76862543

IUPAC2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESCOc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccccc3OC)cs2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-17-7-5-6-14(11-17)21-23-16(13-28-21)10-15(12-22)20(25)24-18-8-3-4-9-19(18)27-2/h3-11,13H,1-2H3,(H,24,25)
InChIKeyORDCZFGYDCFKGU-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.37
Rot. Bonds6

About 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide

2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (PubChem CID 76862543) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
PubChem CID76862543
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
SMILESCOc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccccc3OC)cs2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-17-7-5-6-14(11-17)21-23-16(13-28-21)10-15(12-22)20(25)24-18-8-3-4-9-19(18)27-2/h3-11,13H,1-2H3,(H,24,25)
InChIKeyORDCZFGYDCFKGU-UHFFFAOYSA-N
XLogP4.37
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.37
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

N-(2-chlorophenyl)-2-cyano-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862577
2-cyano-N-(2,4-dimethylphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 78784199
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2240913
(Z)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-cyano-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495232
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
2-(3-methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 2117534
(E)-2-cyano-N-(2,4-dimethoxyphenyl)-3-phenylprop-2-enamide
CID 19169431
4-[3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzonitrile
CID 78787124
2-cyano-N-(2,5-dimethoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 4504662
3-(4-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3254379
(Z)-2-cyano-3-(2-iodophenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 2688799
(Z)-3-(2-chlorophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 2688789

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide (CID 76862543) is 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is COc1cccc(-c2nc(C=C(C#N)C(=O)Nc3ccccc3OC)cs2)c1.
What is the InChIKey of 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
The InChIKey is ORDCZFGYDCFKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-17-7-5-6-14(11-17)21-23-16(13-28-21)10-15(12-22)20(25)24-18-8-3-4-9-19(18)27-2/h3-11,13H,1-2H3,(H,24,25).
What are the key properties of 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide?
2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide has a molecular weight of 391.45 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide is sourced from PubChem (CID 76862543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).