[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate

C29H19NO3S — CID 6522349

IUPAC[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
SMILESO=C(O/C(=C(/C(=O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H19NO3S/c31-26(20-12-4-1-5-13-20)25(28-30-23-18-10-11-19-24(23)34-28)27(21-14-6-2-7-15-21)33-29(32)22-16-8-3-9-17-22/h1-19H/b27-25-
InChIKeyHLMBALKKCNUCKR-RFBIWTDZSA-N
MW461.54 g/mol
LogP6.90
Rot. Bonds6

About [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate

[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate (PubChem CID 6522349) has the molecular formula C29H19NO3S and a molecular weight of 461.54 g/mol. Its IUPAC name is [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate.

Molecular Properties

Compound Name[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
PubChem CID6522349
Molecular FormulaC29H19NO3S
Molecular Weight461.54 g/mol
Exact Mass461.11
IUPAC Name[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
SMILESO=C(O/C(=C(/C(=O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H19NO3S/c31-26(20-12-4-1-5-13-20)25(28-30-23-18-10-11-19-24(23)34-28)27(21-14-6-2-7-15-21)33-29(32)22-16-8-3-9-17-22/h1-19H/b27-25-
InChIKeyHLMBALKKCNUCKR-RFBIWTDZSA-N
XLogP6.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-bis(4-nitrophenyl)prop-2-en-1-one
CID 153275100
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
2-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 2873903
4-[2-(1,3-benzothiazol-2-yl)-3-oxo-3-phenylprop-1-enyl]benzoic acid
CID 3622106
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)-1-phenylprop-2-en-1-one
CID 7948078
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
N-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-benzothiazole-2-carboxamide
CID 71724918
bis(1,3-benzothiazol-2-yl) benzene-1,3-dicarboxylate
CID 66591523
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate?
The IUPAC name of [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate (CID 6522349) is [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate.
What is the SMILES notation for [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate?
The canonical SMILES for [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate is O=C(O/C(=C(/C(=O)c1ccccc1)c1nc2ccccc2s1)c1ccccc1)c1ccccc1.
What is the InChIKey of [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate?
The InChIKey is HLMBALKKCNUCKR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H19NO3S/c31-26(20-12-4-1-5-13-20)25(28-30-23-18-10-11-19-24(23)34-28)27(21-14-6-2-7-15-21)33-29(32)22-16-8-3-9-17-22/h1-19H/b27-25-.
What are the key properties of [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate?
[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate has a molecular weight of 461.54 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate is sourced from PubChem (CID 6522349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).