2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C20H17N3O4S2 — CID 55966924

IUPAC2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCc1ccc(C)c2sc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)nc12
InChIInChI=1S/C20H17N3O4S2/c1-10-3-4-11(2)17-16(10)21-20(28-17)22-18(24)12-5-8-14-15(9-12)29(26,27)23(19(14)25)13-6-7-13/h3-5,8-9,13H,6-7H2,1-2H3,(H,21,22,24)
InChIKeySCQVGDTXQDJCST-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.47
Rot. Bonds3

About 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 55966924) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID55966924
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESCc1ccc(C)c2sc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)nc12
InChIInChI=1S/C20H17N3O4S2/c1-10-3-4-11(2)17-16(10)21-20(28-17)22-18(24)12-5-8-14-15(9-12)29(26,27)23(19(14)25)13-6-7-13/h3-5,8-9,13H,6-7H2,1-2H3,(H,21,22,24)
InChIKeySCQVGDTXQDJCST-UHFFFAOYSA-N
XLogP3.47
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-cyclopropyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55824891
2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277127
N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55906198
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100933
2-cyclopropyl-1,1,3-trioxo-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 55965494
2-ethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 53276863
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55967036
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55851724
2-cyclopropyl-1,1,3-trioxo-N-[3-(2-thiophen-2-ylethynyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 71685823
2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822289
2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55852443

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 55966924) is 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is Cc1ccc(C)c2sc(NC(=O)c3ccc4c(c3)S(=O)(=O)N(C3CC3)C4=O)nc12.
What is the InChIKey of 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is SCQVGDTXQDJCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c1-10-3-4-11(2)17-16(10)21-20(28-17)22-18(24)12-5-8-14-15(9-12)29(26,27)23(19(14)25)13-6-7-13/h3-5,8-9,13H,6-7H2,1-2H3,(H,21,22,24).
What are the key properties of 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55966924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).