N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

C20H17N3O4S — CID 3702145

IUPACN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2C)cc1
InChIInChI=1S/C20H17N3O4S/c1-13-19(15-7-9-17(27-2)10-8-15)22-20(28-13)21-18(24)11-6-14-4-3-5-16(12-14)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyZWFWGMAYALAFOZ-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.69
Rot. Bonds6

About N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide

N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 3702145) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID3702145
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCOc1ccc(-c2nc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2C)cc1
InChIInChI=1S/C20H17N3O4S/c1-13-19(15-7-9-17(27-2)10-8-15)22-20(28-13)21-18(24)11-6-14-4-3-5-16(12-14)23(25)26/h3-12H,1-2H3,(H,21,22,24)
InChIKeyZWFWGMAYALAFOZ-UHFFFAOYSA-N
XLogP4.69
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

3-(4-methoxyphenyl)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1292001
(E)-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 1047668
(E)-3-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 7916085
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 8797787
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45007746
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 45018806
(E)-3-[4-(difluoromethoxy)phenyl]-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]prop-2-enamide
CID 18205332
(E)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 730245
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide (CID 3702145) is N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is COc1ccc(-c2nc(NC(=O)C=Cc3cccc([N+](=O)[O-])c3)sc2C)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is ZWFWGMAYALAFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-19(15-7-9-17(27-2)10-8-15)22-20(28-13)21-18(24)11-6-14-4-3-5-16(12-14)23(25)26/h3-12H,1-2H3,(H,21,22,24).
What are the key properties of N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide?
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 395.44 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 3702145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).