2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C18H17N3O3S3 — CID 20935254

IUPAC2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(C)S4)sc2c1
InChIInChI=1S/C18H17N3O3S3/c1-10-3-5-13-16(7-10)26-18(20-13)21-27(23,24)12-4-6-15-14(9-12)19-17(22)8-11(2)25-15/h3-7,9,11H,8H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyKVXODTCNPIVTGC-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.23
Rot. Bonds3

About 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935254) has the molecular formula C18H17N3O3S3 and a molecular weight of 419.55 g/mol. Its IUPAC name is 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935254
Molecular FormulaC18H17N3O3S3
Molecular Weight419.55 g/mol
Exact Mass419.04
IUPAC Name2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(C)S4)sc2c1
InChIInChI=1S/C18H17N3O3S3/c1-10-3-5-13-16(7-10)26-18(20-13)21-27(23,24)12-4-6-15-14(9-12)19-17(22)8-11(2)25-15/h3-7,9,11H,8H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyKVXODTCNPIVTGC-UHFFFAOYSA-N
XLogP4.23
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935713
N-(3-chloro-4-fluorophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935248
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935240
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
2-chloro-5-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 39855236
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
2-carboxy-4-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]phenolate
CID 54694024
2-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935284
N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935231
N-(6-chloro-1,3-benzothiazol-2-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 60592871
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-methylbenzenesulfonamide
CID 16934012
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935254) is 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is Cc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)NC(=O)CC(C)S4)sc2c1.
What is the InChIKey of 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is KVXODTCNPIVTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S3/c1-10-3-5-13-16(7-10)26-18(20-13)21-27(23,24)12-4-6-15-14(9-12)19-17(22)8-11(2)25-15/h3-7,9,11H,8H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 419.55 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).