3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C18H13N3O3S — CID 1304786

IUPAC3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H13N3O3S/c22-17(11-10-14-8-4-5-9-16(14)21(23)24)20-18-19-15(12-25-18)13-6-2-1-3-7-13/h1-12H,(H,19,20,22)
InChIKeyYBFIVYFFIXFMSJ-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.37
Rot. Bonds5

About 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 1304786) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID1304786
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C18H13N3O3S/c22-17(11-10-14-8-4-5-9-16(14)21(23)24)20-18-19-15(12-25-18)13-6-2-1-3-7-13/h1-12H,(H,19,20,22)
InChIKeyYBFIVYFFIXFMSJ-UHFFFAOYSA-N
XLogP4.37
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 42965380
N-[4-(1-benzyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-yl]-3-(2-nitrophenyl)prop-2-enamide
CID 4831332
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1347731
3-(2-chlorophenyl)-N-[4-(4-iodophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4172401
3-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
N-(2-nitrophenyl)-4-phenyl-1,3-thiazol-2-amine
CID 2959231
3-(2-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 5050313
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
3-(2,4-dichlorophenyl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3638700
methyl 4-oxo-4-[(4-phenyl-1,3-thiazol-2-yl)amino]but-2-enoate
CID 3949957

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 1304786) is 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is YBFIVYFFIXFMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c22-17(11-10-14-8-4-5-9-16(14)21(23)24)20-18-19-15(12-25-18)13-6-2-1-3-7-13/h1-12H,(H,19,20,22).
What are the key properties of 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 351.39 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 1304786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).