2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide

C15H12N4O2S4 — CID 7512999

IUPAC2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide
SMILESCSc1cccc2sc(Nc3nc4ccc(S(N)(=O)=O)cc4s3)nc12
InChIInChI=1S/C15H12N4O2S4/c1-22-10-3-2-4-11-13(10)18-15(23-11)19-14-17-9-6-5-8(25(16,20)21)7-12(9)24-14/h2-7H,1H3,(H2,16,20,21)(H,17,18,19)
InChIKeyLSIGWXDHZCKCAS-UHFFFAOYSA-N
MW408.56 g/mol
LogP4.02
Rot. Bonds4

About 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide

2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide (PubChem CID 7512999) has the molecular formula C15H12N4O2S4 and a molecular weight of 408.56 g/mol. Its IUPAC name is 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide
PubChem CID7512999
Molecular FormulaC15H12N4O2S4
Molecular Weight408.56 g/mol
Exact Mass407.98
IUPAC Name2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide
SMILESCSc1cccc2sc(Nc3nc4ccc(S(N)(=O)=O)cc4s3)nc12
InChIInChI=1S/C15H12N4O2S4/c1-22-10-3-2-4-11-13(10)18-15(23-11)19-14-17-9-6-5-8(25(16,20)21)7-12(9)24-14/h2-7H,1H3,(H2,16,20,21)(H,17,18,19)
InChIKeyLSIGWXDHZCKCAS-UHFFFAOYSA-N
XLogP4.02
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide with MolForge

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Related Compounds

3-(1,3-benzothiazol-2-ylamino)benzenesulfonamide
CID 29067972
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7109952
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenesulfonamide
CID 79126584
5-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-1,2-oxazol-3-amine
CID 43969097
(2R)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138821
(2S)-2-phenoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)propanamide
CID 2138822
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7105763
4-ethoxy-N-(6-fluoro-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7109940
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acenaphthyleno[1,2-d][1,3]thiazol-8-amine
CID 43969044
3-methyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615162
7-methoxy-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)-1-benzofuran-2-carboxamide
CID 40888296
4-(4-chlorophenyl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)butanamide
CID 41320140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide (CID 7512999) is 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide is CSc1cccc2sc(Nc3nc4ccc(S(N)(=O)=O)cc4s3)nc12.
What is the InChIKey of 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is LSIGWXDHZCKCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O2S4/c1-22-10-3-2-4-11-13(10)18-15(23-11)19-14-17-9-6-5-8(25(16,20)21)7-12(9)24-14/h2-7H,1H3,(H2,16,20,21)(H,17,18,19).
What are the key properties of 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide?
2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 408.56 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylsulfanyl-1,3-benzothiazol-2-yl)amino]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 7512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).