2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one

C28H22N2OS — CID 3510325

IUPAC2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
SMILESCc1cc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H22N2OS/c1-19-17-22(20(2)30(19)23-13-7-4-8-14-23)18-24(27(31)21-11-5-3-6-12-21)28-29-25-15-9-10-16-26(25)32-28/h3-18H,1-2H3
InChIKeyQXLIVKPDAHNTSA-UHFFFAOYSA-N
MW434.56 g/mol
LogP7.13
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one

2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one (PubChem CID 3510325) has the molecular formula C28H22N2OS and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
PubChem CID3510325
Molecular FormulaC28H22N2OS
Molecular Weight434.56 g/mol
Exact Mass434.15
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
SMILESCc1cc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)c(C)n1-c1ccccc1
InChIInChI=1S/C28H22N2OS/c1-19-17-22(20(2)30(19)23-13-7-4-8-14-23)18-24(27(31)21-11-5-3-6-12-21)28-29-25-15-9-10-16-26(25)32-28/h3-18H,1-2H3
InChIKeyQXLIVKPDAHNTSA-UHFFFAOYSA-N
XLogP7.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
CID 4273542
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 92911953
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
(E)-2-(1,3-benzothiazol-2-yl)-3-(2-nitrophenyl)-1-phenylprop-2-en-1-one
CID 92913637
(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-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 1396962
(E)-2-(1,3-benzothiazol-2-ylsulfanyl)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6305106
[(Z)-2-(1,3-benzothiazol-2-yl)-3-oxo-1,3-diphenylprop-1-enyl] benzoate
CID 6522349
(E)-N-(1,3-benzothiazol-2-ylmethyl)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55338777

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one (CID 3510325) is 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one is Cc1cc(C=C(C(=O)c2ccccc2)c2nc3ccccc3s2)c(C)n1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
The InChIKey is QXLIVKPDAHNTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2OS/c1-19-17-22(20(2)30(19)23-13-7-4-8-14-23)18-24(27(31)21-11-5-3-6-12-21)28-29-25-15-9-10-16-26(25)32-28/h3-18H,1-2H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one?
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one has a molecular weight of 434.56 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 3510325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).