2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C14H16N2O5S3 — CID 7222707

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C[C@H]3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H16N2O5S3/c1-23(18,19)10-2-3-11-12(7-10)22-14(15-11)16-13(17)6-9-4-5-24(20,21)8-9/h2-3,7,9H,4-6,8H2,1H3,(H,15,16,17)/t9-/m1/s1
InChIKeyJHUPZNUWTZLHNI-SECBINFHSA-N
MW388.49 g/mol
LogP1.46
Rot. Bonds4

About 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 7222707) has the molecular formula C14H16N2O5S3 and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID7222707
Molecular FormulaC14H16N2O5S3
Molecular Weight388.49 g/mol
Exact Mass388.02
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C[C@H]3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C14H16N2O5S3/c1-23(18,19)10-2-3-11-12(7-10)22-14(15-11)16-13(17)6-9-4-5-24(20,21)8-9/h2-3,7,9H,4-6,8H2,1H3,(H,15,16,17)/t9-/m1/s1
InChIKeyJHUPZNUWTZLHNI-SECBINFHSA-N
XLogP1.46
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222718
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 7222723
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
2-(4-bromophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2059533
1-(1,1-dioxothiolan-3-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45148451
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 60605775
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
2-(4-methylpiperidin-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide;oxalic acid
CID 171668780
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7222640
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 51861771
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 7222707) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CS(=O)(=O)c1ccc2nc(NC(=O)C[C@H]3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is JHUPZNUWTZLHNI-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O5S3/c1-23(18,19)10-2-3-11-12(7-10)22-14(15-11)16-13(17)6-9-4-5-24(20,21)8-9/h2-3,7,9H,4-6,8H2,1H3,(H,15,16,17)/t9-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 388.49 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 7222707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).