2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

C26H25NO3S2 — CID 58143714

IUPAC2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCc1ccc2nc(-c3ccc(CC(=O)c4ccc(CS(=O)(=O)C(C)C)cc4)cc3)sc2c1
InChIInChI=1S/C26H25NO3S2/c1-17(2)32(29,30)16-20-7-9-21(10-8-20)24(28)15-19-5-11-22(12-6-19)26-27-23-13-4-18(3)14-25(23)31-26/h4-14,17H,15-16H2,1-3H3
InChIKeyUXFNHOPZWYUFPK-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.02
Rot. Bonds7

About 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone

2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (PubChem CID 58143714) has the molecular formula C26H25NO3S2 and a molecular weight of 463.62 g/mol. Its IUPAC name is 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
PubChem CID58143714
Molecular FormulaC26H25NO3S2
Molecular Weight463.62 g/mol
Exact Mass463.13
IUPAC Name2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
SMILESCc1ccc2nc(-c3ccc(CC(=O)c4ccc(CS(=O)(=O)C(C)C)cc4)cc3)sc2c1
InChIInChI=1S/C26H25NO3S2/c1-17(2)32(29,30)16-20-7-9-21(10-8-20)24(28)15-19-5-11-22(12-6-19)26-27-23-13-4-18(3)14-25(23)31-26/h4-14,17H,15-16H2,1-3H3
InChIKeyUXFNHOPZWYUFPK-UHFFFAOYSA-N
XLogP6.02
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone 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

2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
2-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-methylphenyl)ethanone
CID 148599275
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(1,3-benzothiazol-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145094
1,1,1-trifluoro-3-[4-[(E)-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]propan-2-one
CID 58342169
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
CID 26844623
azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 160777616
4-acetyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzenesulfonamide
CID 46392649
2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 161285985
N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
CID 164804574

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The IUPAC name of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone (CID 58143714) is 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is Cc1ccc2nc(-c3ccc(CC(=O)c4ccc(CS(=O)(=O)C(C)C)cc4)cc3)sc2c1.
What is the InChIKey of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
The InChIKey is UXFNHOPZWYUFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3S2/c1-17(2)32(29,30)16-20-7-9-21(10-8-20)24(28)15-19-5-11-22(12-6-19)26-27-23-13-4-18(3)14-25(23)31-26/h4-14,17H,15-16H2,1-3H3.
What are the key properties of 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone?
2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone has a molecular weight of 463.62 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone is sourced from PubChem (CID 58143714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).