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

C21H17N3O3S — CID 2240913

IUPAC(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cccc(-c2csc(NC(=O)/C(C#N)=C/c3ccccc3OC)n2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-17-8-5-7-14(11-17)18-13-28-21(23-18)24-20(25)16(12-22)10-15-6-3-4-9-19(15)27-2/h3-11,13H,1-2H3,(H,23,24,25)/b16-10+
InChIKeyAUDQYKUCVUJAGV-MHWRWJLKSA-N
MW391.45 g/mol
LogP4.37
Rot. Bonds6

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

(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2240913) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID2240913
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1cccc(-c2csc(NC(=O)/C(C#N)=C/c3ccccc3OC)n2)c1
InChIInChI=1S/C21H17N3O3S/c1-26-17-8-5-7-14(11-17)18-13-28-21(23-18)24-20(25)16(12-22)10-15-6-3-4-9-19(15)27-2/h3-11,13H,1-2H3,(H,23,24,25)/b16-10+
InChIKeyAUDQYKUCVUJAGV-MHWRWJLKSA-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

(E)-2-cyano-3-(2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 19175621
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19176240
(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206775
(Z)-3-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 18558310
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206712
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206768
2-cyano-N-(2-methoxyphenyl)-3-[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]prop-2-enamide
CID 76862543
(E)-N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195587
4-(3-methoxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536568
(E)-2-cyano-3-(4-methoxyphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19227254
(E)-2-cyano-N-[4-(2-ethoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19195501

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 2240913) is (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cccc(-c2csc(NC(=O)/C(C#N)=C/c3ccccc3OC)n2)c1.
What is the InChIKey of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is AUDQYKUCVUJAGV-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-26-17-8-5-7-14(11-17)18-13-28-21(23-18)24-20(25)16(12-22)10-15-6-3-4-9-19(15)27-2/h3-11,13H,1-2H3,(H,23,24,25)/b16-10+.
What are the key properties of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-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 (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2240913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).