(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one

C13H10N2O3S — CID 46428352

IUPAC(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1ncsc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3S/c1-9-13(19-8-14-9)12(16)7-6-10-4-2-3-5-11(10)15(17)18/h2-8H,1H3/b7-6+
InChIKeyRJZHNIHLZNOCJL-VOTSOKGWSA-N
MW274.30 g/mol
LogP3.26
Rot. Bonds4

About (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one

(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 46428352) has the molecular formula C13H10N2O3S and a molecular weight of 274.30 g/mol. Its IUPAC name is (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
PubChem CID46428352
Molecular FormulaC13H10N2O3S
Molecular Weight274.30 g/mol
Exact Mass274.04
IUPAC Name(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
SMILESCc1ncsc1C(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O3S/c1-9-13(19-8-14-9)12(16)7-6-10-4-2-3-5-11(10)15(17)18/h2-8H,1H3/b7-6+
InChIKeyRJZHNIHLZNOCJL-VOTSOKGWSA-N
XLogP3.26
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
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'}

Analyze (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2-nitrophenyl)-1-pyridin-2-ylprop-2-en-1-one
CID 99927331
(E)-1-(1,3-dimethylpyrazol-4-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19554931
(E)-4-(2-nitrophenyl)but-3-en-2-one
CID 5363790
(5E)-1,6-bis(2-nitrophenyl)hexa-1,5-diene-3,4-dione
CID 5382706
1,5-bis(2-nitrophenyl)penta-1,4-dien-3-one
CID 91254443
1-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 4811006
(E)-1-(5-methylfuran-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 24506543
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
(E)-3-(3-methoxyphenyl)-1-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 169042140
(E)-1-(5-chlorothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 6214450
(E)-1-(5-bromothiophen-2-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 8833211
(E)-3-(2-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6214037

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one (CID 46428352) is (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one is Cc1ncsc1C(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is RJZHNIHLZNOCJL-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H10N2O3S/c1-9-13(19-8-14-9)12(16)7-6-10-4-2-3-5-11(10)15(17)18/h2-8H,1H3/b7-6+.
What are the key properties of (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 274.30 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methyl-1,3-thiazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 46428352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).