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

C13H11N3O3S — CID 878259

IUPACN-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1csc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O3S/c1-9-8-20-13(14-9)15-12(17)6-5-10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,14,15,17)
InChIKeyPAKDGOLXSUCPGU-UHFFFAOYSA-N
MW289.32 g/mol
LogP3.01
Rot. Bonds4

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

N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 878259) 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-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
PubChem CID878259
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC NameN-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
SMILESCc1csc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C13H11N3O3S/c1-9-8-20-13(14-9)15-12(17)6-5-10-3-2-4-11(7-10)16(18)19/h2-8H,1H3,(H,14,15,17)
InChIKeyPAKDGOLXSUCPGU-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-(3-nitrophenyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4104426
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 3630443
(E)-N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 2240886
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4641140
N-(4-methyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 891253
(E)-N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 8780770
N-[4-(1,3-benzothiazol-2-yl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4617058
(E)-N-[4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 6047012
(E)-N-(3-methyl-1,2-oxazol-5-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 45284592
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 4117438

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide (CID 878259) is N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide is Cc1csc(NC(=O)C=Cc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-(4-methyl-1,3-thiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is PAKDGOLXSUCPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-9-8-20-13(14-9)15-12(17)6-5-10-3-2-4-11(7-10)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-(3-nitrophenyl)prop-2-enamide?
N-(4-methyl-1,3-thiazol-2-yl)-3-(3-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-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 878259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).