N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C18H15N3O6S3 — CID 16800144

IUPACN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)sc2c1
InChIInChI=1S/C18H15N3O6S3/c1-29(24,25)11-6-7-13-14(10-11)28-18(19-13)20-16(22)8-9-21-17(23)12-4-2-3-5-15(12)30(21,26)27/h2-7,10H,8-9H2,1H3,(H,19,20,22)
InChIKeySGRXAJBKCQQJCG-UHFFFAOYSA-N
MW465.53 g/mol
LogP1.87
Rot. Bonds5

About N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 16800144) has the molecular formula C18H15N3O6S3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID16800144
Molecular FormulaC18H15N3O6S3
Molecular Weight465.53 g/mol
Exact Mass465.01
IUPAC NameN-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)sc2c1
InChIInChI=1S/C18H15N3O6S3/c1-29(24,25)11-6-7-13-14(10-11)28-18(19-13)20-16(22)8-9-21-17(23)12-4-2-3-5-15(12)30(21,26)27/h2-7,10H,8-9H2,1H3,(H,19,20,22)
InChIKeySGRXAJBKCQQJCG-UHFFFAOYSA-N
XLogP1.87
TPSA130.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
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(2S)-4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
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4-(4-fluorophenyl)sulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 18585976
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Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 16800144) is N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is CS(=O)(=O)c1ccc2nc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)sc2c1.
What is the InChIKey of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is SGRXAJBKCQQJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6S3/c1-29(24,25)11-6-7-13-14(10-11)28-18(19-13)20-16(22)8-9-21-17(23)12-4-2-3-5-15(12)30(21,26)27/h2-7,10H,8-9H2,1H3,(H,19,20,22).
What are the key properties of N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 465.53 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 16800144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).