(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide

C14H13N3O3S — CID 18084528

IUPAC(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C14H13N3O3S/c1-9-10(2)21-14(15-9)16-13(18)8-7-11-5-3-4-6-12(11)17(19)20/h3-8H,1-2H3,(H,15,16,18)/b8-7+
InChIKeyMSKOSKGRIZVBRF-BQYQJAHWSA-N
MW303.34 g/mol
LogP3.32
Rot. Bonds4

About (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide

(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide (PubChem CID 18084528) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
PubChem CID18084528
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])sc1C
InChIInChI=1S/C14H13N3O3S/c1-9-10(2)21-14(15-9)16-13(18)8-7-11-5-3-4-6-12(11)17(19)20/h3-8H,1-2H3,(H,15,16,18)/b8-7+
InChIKeyMSKOSKGRIZVBRF-BQYQJAHWSA-N
XLogP3.32
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.32
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
N-(6-nitro-1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3449242
(E)-3-(2-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 891041
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 3342143
(E)-3-(2-nitrophenyl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837444
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
3-(2-nitrophenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 1304786
(E)-N-(4-methyl-3-pyridinyl)-3-(2-nitrophenyl)prop-2-enamide
CID 56826558
(E)-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-(2-nitrophenyl)prop-2-enamide
CID 115610170
3-(2,6-dichlorophenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 897437
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide (CID 18084528) is (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide is Cc1nc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])sc1C.
What is the InChIKey of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
The InChIKey is MSKOSKGRIZVBRF-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-10(2)21-14(15-9)16-13(18)8-7-11-5-3-4-6-12(11)17(19)20/h3-8H,1-2H3,(H,15,16,18)/b8-7+.
What are the key properties of (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide?
(E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide has a molecular weight of 303.34 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(2-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 18084528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).