2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

C21H20N2O4S — CID 60516404

IUPAC2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCC2)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C21H20N2O4S/c24-20(22-12-13-4-5-14-2-1-3-15(14)10-13)16-6-9-18-19(11-16)28(26,27)23(21(18)25)17-7-8-17/h4-6,9-11,17H,1-3,7-8,12H2,(H,22,24)
InChIKeyUTHBYKAAPANCOP-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.41
Rot. Bonds4

About 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide

2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (PubChem CID 60516404) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
PubChem CID60516404
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Name2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc2c(c1)CCC2)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O
InChIInChI=1S/C21H20N2O4S/c24-20(22-12-13-4-5-14-2-1-3-15(14)10-13)16-6-9-18-19(11-16)28(26,27)23(21(18)25)17-7-8-17/h4-6,9-11,17H,1-3,7-8,12H2,(H,22,24)
InChIKeyUTHBYKAAPANCOP-UHFFFAOYSA-N
XLogP2.41
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822652
2-cyclopropyl-N-[[4-(methoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55851724
2-cyclopropyl-N-[[2-(ethoxymethyl)phenyl]methyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55852443
2-cyclopropyl-N-[3-(N-ethylanilino)propyl]-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55822289
2-cyclopropyl-1,1,3-trioxo-N-[4-(propan-2-ylsulfamoyl)phenyl]-1,2-benzothiazole-6-carboxamide
CID 55965494
N-benzyl-2-cyclopropyl-1,1,3-trioxo-N-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524885
2-cyclohexyl-1,1,3-trioxo-N-(1,3,4-thiadiazol-2-yl)-1,2-benzothiazole-6-carboxamide
CID 53277127
N-[(4-piperidin-1-ylphenyl)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704007
N-(3-cyano-5-ethylthiophen-2-yl)-2-cyclopropyl-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 55906198
N-[(3-aminophenyl)methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 62499945
3-amino-N-(2,3-dihydro-1H-inden-5-ylmethyl)benzamide
CID 115160767
[4-[(2,3-dihydro-1H-indene-5-carbonylamino)methyl]phenyl]methyl-diethylazanium
CID 8947914

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide (CID 60516404) is 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is O=C(NCc1ccc2c(c1)CCC2)c1ccc2c(c1)S(=O)(=O)N(C1CC1)C2=O.
What is the InChIKey of 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
The InChIKey is UTHBYKAAPANCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c24-20(22-12-13-4-5-14-2-1-3-15(14)10-13)16-6-9-18-19(11-16)28(26,27)23(21(18)25)17-7-8-17/h4-6,9-11,17H,1-3,7-8,12H2,(H,22,24).
What are the key properties of 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide?
2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-(2,3-dihydro-1H-inden-5-ylmethyl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 60516404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).