N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide

C24H23N3O3S2 — CID 22304901

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CNc4cccc(C)c4S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C24H23N3O3S2/c1-15-7-12-19-21(13-15)31-24(27-19)17-8-10-18(11-9-17)26-22(28)14-25-20-6-4-5-16(2)23(20)32(3,29)30/h4-13,25H,14H2,1-3H3,(H,26,28)
InChIKeyYCBHASRLCLVJRU-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.03
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide (PubChem CID 22304901) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide
PubChem CID22304901
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CNc4cccc(C)c4S(C)(=O)=O)cc3)sc2c1
InChIInChI=1S/C24H23N3O3S2/c1-15-7-12-19-21(13-15)31-24(27-19)17-8-10-18(11-9-17)26-22(28)14-25-20-6-4-5-16(2)23(20)32(3,29)30/h4-13,25H,14H2,1-3H3,(H,26,28)
InChIKeyYCBHASRLCLVJRU-UHFFFAOYSA-N
XLogP5.03
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-methylsulfonylphenyl)acetamide
CID 18586875
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-methylsulfonylpropanamide
CID 110620089
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 51342590
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
2-(2,5-dimethylphenyl)sulfanyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4553833
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 25036137
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
2-(3-bromo-N-methylsulfonylanilino)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 1280179
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 42971459
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylphenyl)thiourea
CID 19687094

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide (CID 22304901) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CNc4cccc(C)c4S(C)(=O)=O)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide?
The InChIKey is YCBHASRLCLVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-15-7-12-19-21(13-15)31-24(27-19)17-8-10-18(11-9-17)26-22(28)14-25-20-6-4-5-16(2)23(20)32(3,29)30/h4-13,25H,14H2,1-3H3,(H,26,28).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide has a molecular weight of 465.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-2-methylsulfonylanilino)acetamide is sourced from PubChem (CID 22304901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).