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

C13H11N3O3S — CID 891253

IUPACN-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1csc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N3O3S/c1-9-8-20-13(14-9)15-12(17)7-6-10-4-2-3-5-11(10)16(18)19/h2-8H,1H3,(H,14,15,17)
InChIKeyOBQYBIAWGXHYAZ-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.01
Rot. Bonds4

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

N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 891253) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID891253
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1csc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N3O3S/c1-9-8-20-13(14-9)15-12(17)7-6-10-4-2-3-5-11(10)16(18)19/h2-8H,1H3,(H,14,15,17)
InChIKeyOBQYBIAWGXHYAZ-UHFFFAOYSA-N
XLogP3.01
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 53.01
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

3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
(E)-3-(2-chlorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 2679319
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 18084528
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 878259
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
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-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837444
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 891253) is N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide is Cc1csc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is OBQYBIAWGXHYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-8-20-13(14-9)15-12(17)7-6-10-4-2-3-5-11(10)16(18)19/h2-8H,1H3,(H,14,15,17).
What are the key properties of N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 289.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 891253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).