3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

C23H18N4O3S4 — CID 121042350

IUPAC3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)sc3c2s1
InChIInChI=1S/C23H18N4O3S4/c1-13-6-8-16(9-7-13)34(29,30)27-15-5-3-4-14(12-15)21(28)26-22-24-17-10-11-18-20(19(17)32-22)33-23(25-18)31-2/h3-12,27H,1-2H3,(H,24,26,28)
InChIKeyGONNPGOZCXKJFY-UHFFFAOYSA-N
MW526.69 g/mol
LogP5.99
Rot. Bonds6

About 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide

3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (PubChem CID 121042350) has the molecular formula C23H18N4O3S4 and a molecular weight of 526.69 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
PubChem CID121042350
Molecular FormulaC23H18N4O3S4
Molecular Weight526.69 g/mol
Exact Mass526.03
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
SMILESCSc1nc2ccc3nc(NC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)sc3c2s1
InChIInChI=1S/C23H18N4O3S4/c1-13-6-8-16(9-7-13)34(29,30)27-15-5-3-4-14(12-15)21(28)26-22-24-17-10-11-18-20(19(17)32-22)33-23(25-18)31-2/h3-12,27H,1-2H3,(H,24,26,28)
InChIKeyGONNPGOZCXKJFY-UHFFFAOYSA-N
XLogP5.99
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzo[g][1,3]benzothiazol-2-yl-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043145
N-(2-methyl-1,3-benzothiazol-6-yl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 16803037
N-(1,3-benzothiazol-2-yl)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]benzamide
CID 35993607
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-[(4-methylphenyl)sulfamoyl]benzamide
CID 24564520
N-[5-(benzenesulfonamido)-1,3-benzothiazol-2-yl]-4-methylbenzamide
CID 46379293
4-(diethylsulfamoyl)-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide
CID 5048791
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821
N-(4-bromophenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 1287289
N-(4-acetylphenyl)-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 7542008
3-[(4-chlorophenyl)sulfonylamino]-N-(4,7-dichloro-1,3-benzothiazol-2-yl)benzamide
CID 121042912
3-(benzenesulfonamido)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 24686775
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042373

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide (CID 121042350) is 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is CSc1nc2ccc3nc(NC(=O)c4cccc(NS(=O)(=O)c5ccc(C)cc5)c4)sc3c2s1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
The InChIKey is GONNPGOZCXKJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3S4/c1-13-6-8-16(9-7-13)34(29,30)27-15-5-3-4-14(12-15)21(28)26-22-24-17-10-11-18-20(19(17)32-22)33-23(25-18)31-2/h3-12,27H,1-2H3,(H,24,26,28).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide?
3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide has a molecular weight of 526.69 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-N-(2-methylsulfanyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl)benzamide is sourced from PubChem (CID 121042350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).