2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one

C30H26N2OS — CID 4273542

IUPAC2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-n2c(C)cc(C=C(C(=O)c3ccccc3)c3nc4ccccc4s3)c2C)c(C)c1
InChIInChI=1S/C30H26N2OS/c1-19-14-15-27(20(2)16-19)32-21(3)17-24(22(32)4)18-25(29(33)23-10-6-5-7-11-23)30-31-26-12-8-9-13-28(26)34-30/h5-18H,1-4H3
InChIKeyGDUXZYUWSDNHRJ-UHFFFAOYSA-N
MW462.62 g/mol
LogP7.74
Rot. Bonds5

About 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one

2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one (PubChem CID 4273542) has the molecular formula C30H26N2OS and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
PubChem CID4273542
Molecular FormulaC30H26N2OS
Molecular Weight462.62 g/mol
Exact Mass462.18
IUPAC Name2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one
SMILESCc1ccc(-n2c(C)cc(C=C(C(=O)c3ccccc3)c3nc4ccccc4s3)c2C)c(C)c1
InChIInChI=1S/C30H26N2OS/c1-19-14-15-27(20(2)16-19)32-21(3)17-24(22(32)4)18-25(29(33)23-10-6-5-7-11-23)30-31-26-12-8-9-13-28(26)34-30/h5-18H,1-4H3
InChIKeyGDUXZYUWSDNHRJ-UHFFFAOYSA-N
XLogP7.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 57.74
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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
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
(E)-2-(1,3-benzothiazol-2-yl)-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 135494332
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
(Z)-2-(1,3-benzothiazol-2-yl)-3-(4-ethoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 7948071
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 92911953
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(6-methyl-1,3-benzothiazol-2-yl)-phenylmethanone
CID 83393015
2-[2-(4-methylphenyl)-1-phenylethenyl]-1,3-benzothiazole
CID 71321146

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one (CID 4273542) is 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-n2c(C)cc(C=C(C(=O)c3ccccc3)c3nc4ccccc4s3)c2C)c(C)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one?
The InChIKey is GDUXZYUWSDNHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2OS/c1-19-14-15-27(20(2)16-19)32-21(3)17-24(22(32)4)18-25(29(33)23-10-6-5-7-11-23)30-31-26-12-8-9-13-28(26)34-30/h5-18H,1-4H3.
What are the key properties of 2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one?
2-(1,3-benzothiazol-2-yl)-3-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one has a molecular weight of 462.62 g/mol, XLogP of 7.74, 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-[1-(2,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 4273542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).