(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one

C24H19NOS — CID 7948078

IUPAC(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
SMILESCCc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19NOS/c1-2-17-12-14-18(15-13-17)16-20(23(26)19-8-4-3-5-9-19)24-25-21-10-6-7-11-22(21)27-24/h3-16H,2H2,1H3/b20-16-
InChIKeyACQYWZYRRJJCRG-SILNSSARSA-N
MW369.49 g/mol
LogP6.28
Rot. Bonds5

About (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one

(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one (PubChem CID 7948078) has the molecular formula C24H19NOS and a molecular weight of 369.49 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
PubChem CID7948078
Molecular FormulaC24H19NOS
Molecular Weight369.49 g/mol
Exact Mass369.12
IUPAC Name(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
SMILESCCc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19NOS/c1-2-17-12-14-18(15-13-17)16-20(23(26)19-8-4-3-5-9-19)24-25-21-10-6-7-11-22(21)27-24/h3-16H,2H2,1H3/b20-16-
InChIKeyACQYWZYRRJJCRG-SILNSSARSA-N
XLogP6.28
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071
(E)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)prop-2-enenitrile
CID 6140962
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-phenylprop-2-enamide
CID 3520954
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
2-(1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 2753743
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(4-methoxycarbonylphenyl)ethenyl]sulfanylacetic acid
CID 8933180

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one (CID 7948078) is (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one is CCc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)cc1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one?
The InChIKey is ACQYWZYRRJJCRG-SILNSSARSA-N. The full InChI is InChI=1S/C24H19NOS/c1-2-17-12-14-18(15-13-17)16-20(23(26)19-8-4-3-5-9-19)24-25-21-10-6-7-11-22(21)27-24/h3-16H,2H2,1H3/b20-16-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one?
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one has a molecular weight of 369.49 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 7948078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).