4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide

C20H21N3O6S3 — CID 21005386

IUPAC4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3C)sc2c1
InChIInChI=1S/C20H21N3O6S3/c1-12-9-13(23-18(24)20(2,3)11-31(23,25)26)5-8-17(12)32(27,28)22-19-21-15-7-6-14(29-4)10-16(15)30-19/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyJHRPNXJJNIFHQP-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.12
Rot. Bonds5

About 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide

4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide (PubChem CID 21005386) has the molecular formula C20H21N3O6S3 and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide
PubChem CID21005386
Molecular FormulaC20H21N3O6S3
Molecular Weight495.60 g/mol
Exact Mass495.06
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide
SMILESCOc1ccc2nc(NS(=O)(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3C)sc2c1
InChIInChI=1S/C20H21N3O6S3/c1-12-9-13(23-18(24)20(2,3)11-31(23,25)26)5-8-17(12)32(27,28)22-19-21-15-7-6-14(29-4)10-16(15)30-19/h5-10H,11H2,1-4H3,(H,21,22)
InChIKeyJHRPNXJJNIFHQP-UHFFFAOYSA-N
XLogP3.12
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide with MolForge

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Related Compounds

2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004935
ethyl 4-[[4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methylphenyl]sulfonylamino]benzoate
CID 21005380
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 3764092
N-(3,4-dimethylphenyl)-4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 21004992
N-[(4-methoxyphenyl)methyl]-2-methyl-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 20995582
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
5-chloro-1-(1-hydroxyethyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydroindole-6-sulfonamide
CID 146176915
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 21005017
5-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-2-methoxy-N-(3-methylbutyl)benzenesulfonamide
CID 21005568
N-cyclopropyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908963
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 7573756

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide (CID 21005386) is 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide is COc1ccc2nc(NS(=O)(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3C)sc2c1.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide?
The InChIKey is JHRPNXJJNIFHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S3/c1-12-9-13(23-18(24)20(2,3)11-31(23,25)26)5-8-17(12)32(27,28)22-19-21-15-7-6-14(29-4)10-16(15)30-19/h5-10H,11H2,1-4H3,(H,21,22).
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide?
4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxo-1,2-thiazolidin-2-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 21005386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).