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

C20H14N4O4S — CID 19176240

IUPAC(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H14N4O4S/c1-28-18-5-3-2-4-14(18)10-15(11-21)19(25)23-20-22-17(12-29-20)13-6-8-16(9-7-13)24(26)27/h2-10,12H,1H3,(H,22,23,25)/b15-10+
InChIKeyVSEFBGKJXAWPMF-XNTDXEJSSA-N
MW406.42 g/mol
LogP4.27
Rot. Bonds6

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

(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 19176240) has the molecular formula C20H14N4O4S and a molecular weight of 406.42 g/mol. Its IUPAC name is (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID19176240
Molecular FormulaC20H14N4O4S
Molecular Weight406.42 g/mol
Exact Mass406.07
IUPAC Name(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C20H14N4O4S/c1-28-18-5-3-2-4-14(18)10-15(11-21)19(25)23-20-22-17(12-29-20)13-6-8-16(9-7-13)24(26)27/h2-10,12H,1H3,(H,22,23,25)/b15-10+
InChIKeyVSEFBGKJXAWPMF-XNTDXEJSSA-N
XLogP4.27
TPSA118.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2240913
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206712
(E)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyano-3-(2-propoxyphenyl)prop-2-enamide
CID 19206768
(E)-2-cyano-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-propoxyphenyl)prop-2-enamide
CID 19206775
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(E)-2-cyano-3-(dimethylamino)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 139217074
(E)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-cyano-3-(2-methoxyphenyl)prop-2-enamide
CID 19195581
3-[2-cyano-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]prop-1-enyl]benzoic acid
CID 146190237
(E)-2-cyano-N,3-bis(2-methoxyphenyl)prop-2-enamide
CID 2713805
(Z)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170911967
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 19176240) is (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccccc1/C=C(\C#N)C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is VSEFBGKJXAWPMF-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H14N4O4S/c1-28-18-5-3-2-4-14(18)10-15(11-21)19(25)23-20-22-17(12-29-20)13-6-8-16(9-7-13)24(26)27/h2-10,12H,1H3,(H,22,23,25)/b15-10+.
What are the key properties of (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 406.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2-methoxyphenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 19176240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).