2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide

C21H20N4O3S3 — CID 16945173

IUPAC2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3nc4c(C)cccc4s3)s2)c(C)c1
InChIInChI=1S/C21H20N4O3S3/c1-11-8-9-16(13(3)10-11)31(27,28)25-21-22-14(4)18(30-21)19(26)24-20-23-17-12(2)6-5-7-15(17)29-20/h5-10H,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyHGBPBMDOOKRHIU-UHFFFAOYSA-N
MW472.62 g/mol
LogP5.04
Rot. Bonds5

About 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide

2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 16945173) has the molecular formula C21H20N4O3S3 and a molecular weight of 472.62 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID16945173
Molecular FormulaC21H20N4O3S3
Molecular Weight472.62 g/mol
Exact Mass472.07
IUPAC Name2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3nc4c(C)cccc4s3)s2)c(C)c1
InChIInChI=1S/C21H20N4O3S3/c1-11-8-9-16(13(3)10-11)31(27,28)25-21-22-14(4)18(30-21)19(26)24-20-23-17-12(2)6-5-7-15(17)29-20/h5-10H,1-4H3,(H,22,25)(H,23,24,26)
InChIKeyHGBPBMDOOKRHIU-UHFFFAOYSA-N
XLogP5.04
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2,4-dimethylphenyl)sulfonylamino]-N-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16945138
4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897101
2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(pyridin-2-ylmethyl)-1,3-thiazole-5-carboxamide
CID 16945111
N-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
CID 16945066
N-[5-(4-acetylpiperazine-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-2,4-dimethylbenzenesulfonamide
CID 16945182
2-[(2,4-dimethylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16945117
2,5-dimethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4806091
methyl 4-chloro-3-[(4-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoate
CID 25335529
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
2,4-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 71859528
5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 47293501
1-ethyl-5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
CID 17376259

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide (CID 16945173) is 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide is Cc1ccc(S(=O)(=O)Nc2nc(C)c(C(=O)Nc3nc4c(C)cccc4s3)s2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is HGBPBMDOOKRHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S3/c1-11-8-9-16(13(3)10-11)31(27,28)25-21-22-14(4)18(30-21)19(26)24-20-23-17-12(2)6-5-7-15(17)29-20/h5-10H,1-4H3,(H,22,25)(H,23,24,26).
What are the key properties of 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide?
2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 472.62 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)sulfonylamino]-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 16945173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).