(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

C22H14N2O3S — CID 92913637

IUPAC(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H14N2O3S/c25-21(15-8-2-1-3-9-15)17(14-16-10-4-6-12-19(16)24(26)27)22-23-18-11-5-7-13-20(18)28-22/h1-14H/b17-14+
InChIKeyXDTKSUPIIXUCLO-SAPNQHFASA-N
MW386.43 g/mol
LogP5.63
Rot. Bonds5

About (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one

(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one (PubChem CID 92913637) has the molecular formula C22H14N2O3S and a molecular weight of 386.43 g/mol. Its IUPAC name is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
PubChem CID92913637
Molecular FormulaC22H14N2O3S
Molecular Weight386.43 g/mol
Exact Mass386.07
IUPAC Name(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
SMILESO=C(/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1)c1ccccc1
InChIInChI=1S/C22H14N2O3S/c25-21(15-8-2-1-3-9-15)17(14-16-10-4-6-12-19(16)24(26)27)22-23-18-11-5-7-13-20(18)28-22/h1-14H/b17-14+
InChIKeyXDTKSUPIIXUCLO-SAPNQHFASA-N
XLogP5.63
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.43
LogP ≤ 55.63
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)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-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

(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2-nitrophenyl)ethenyl]sulfanylacetic acid
CID 9035834
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100
(E)-2-methyl-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 12710024
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
CID 4273542

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one (CID 92913637) is (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one is O=C(/C(=C\c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1)c1ccccc1.
What is the InChIKey of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
The InChIKey is XDTKSUPIIXUCLO-SAPNQHFASA-N. The full InChI is InChI=1S/C22H14N2O3S/c25-21(15-8-2-1-3-9-15)17(14-16-10-4-6-12-19(16)24(26)27)22-23-18-11-5-7-13-20(18)28-22/h1-14H/b17-14+.
What are the key properties of (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one?
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one has a molecular weight of 386.43 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 92913637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).