(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide

C20H14ClN3OS — CID 1180772

IUPAC(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C20H14ClN3OS/c21-17-8-4-7-15(10-17)11-18-13-23-20(26-18)24-19(25)16(12-22)9-14-5-2-1-3-6-14/h1-10,13H,11H2,(H,23,24,25)/b16-9+
InChIKeyXDELEMJXYFPSFK-CXUHLZMHSA-N
MW379.87 g/mol
LogP4.93
Rot. Bonds5

About (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide

(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide (PubChem CID 1180772) has the molecular formula C20H14ClN3OS and a molecular weight of 379.87 g/mol. Its IUPAC name is (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
PubChem CID1180772
Molecular FormulaC20H14ClN3OS
Molecular Weight379.87 g/mol
Exact Mass379.05
IUPAC Name(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1
InChIInChI=1S/C20H14ClN3OS/c21-17-8-4-7-15(10-17)11-18-13-23-20(26-18)24-19(25)16(12-22)9-14-5-2-1-3-6-14/h1-10,13H,11H2,(H,23,24,25)/b16-9+
InChIKeyXDELEMJXYFPSFK-CXUHLZMHSA-N
XLogP4.93
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-(5-benzyl-1,3-thiazol-2-yl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 1190806
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)prop-2-enamide
CID 3556777
(E)-2-cyano-N-[5-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 1143604
(E)-N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 2063045
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 1190845
N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5201922
(E)-2-cyano-N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 2062971
(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190864
(E)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 2328068
(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328067
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 2328066
2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4673747

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide (CID 1180772) is (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)Nc1ncc(Cc2cccc(Cl)c2)s1.
What is the InChIKey of (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide?
The InChIKey is XDELEMJXYFPSFK-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H14ClN3OS/c21-17-8-4-7-15(10-17)11-18-13-23-20(26-18)24-19(25)16(12-22)9-14-5-2-1-3-6-14/h1-10,13H,11H2,(H,23,24,25)/b16-9+.
What are the key properties of (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide?
(E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide has a molecular weight of 379.87 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-cyano-3-phenylprop-2-enamide is sourced from PubChem (CID 1180772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).