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

C15H18N2O4S2 — CID 7222723

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)C[C@H]3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C15H18N2O4S2/c1-2-21-11-3-4-12-13(8-11)22-15(16-12)17-14(18)7-10-5-6-23(19,20)9-10/h3-4,8,10H,2,5-7,9H2,1H3,(H,16,17,18)/t10-/m1/s1
InChIKeyWTSJDKYDWSQYBG-SNVBAGLBSA-N
MW354.45 g/mol
LogP2.46
Rot. Bonds5

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

2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 7222723) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID7222723
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)C[C@H]3CCS(=O)(=O)C3)sc2c1
InChIInChI=1S/C15H18N2O4S2/c1-2-21-11-3-4-12-13(8-11)22-15(16-12)17-14(18)7-10-5-6-23(19,20)9-10/h3-4,8,10H,2,5-7,9H2,1H3,(H,16,17,18)/t10-/m1/s1
InChIKeyWTSJDKYDWSQYBG-SNVBAGLBSA-N
XLogP2.46
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7222707
N-(1,1-dioxothiolan-3-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79518186
N-(1,1-dioxothian-4-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 79516069
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18556971
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 7222665
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
3-(cyclopropylamino)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 60842453
3-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 60835509
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-hydroxycyclopentane-1-carboxamide
CID 110014465
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 7222723) is 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)C[C@H]3CCS(=O)(=O)C3)sc2c1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is WTSJDKYDWSQYBG-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-2-21-11-3-4-12-13(8-11)22-15(16-12)17-14(18)7-10-5-6-23(19,20)9-10/h3-4,8,10H,2,5-7,9H2,1H3,(H,16,17,18)/t10-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide?
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 354.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 7222723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).