3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid

C13H13NO4S2 — CID 104632352

IUPAC3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCS(=O)(=O)C1
InChIInChI=1S/C13H13NO4S2/c15-12(16)13(5-6-20(17,18)8-13)7-11-14-9-3-1-2-4-10(9)19-11/h1-4H,5-8H2,(H,15,16)
InChIKeyGOGMYNTYTHESAW-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.73
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid

3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 104632352) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
PubChem CID104632352
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
SMILESO=C(O)C1(Cc2nc3ccccc3s2)CCS(=O)(=O)C1
InChIInChI=1S/C13H13NO4S2/c15-12(16)13(5-6-20(17,18)8-13)7-11-14-9-3-1-2-4-10(9)19-11/h1-4H,5-8H2,(H,15,16)
InChIKeyGOGMYNTYTHESAW-UHFFFAOYSA-N
XLogP1.73
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 43470940
1-(1,3-benzothiazol-2-ylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 104632347
N-(3-acetamidophenyl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 9319098
[4-[1-(1,3-benzothiazol-2-ylmethyl)cyclopentanecarbonyl]piperazin-1-yl]-phenylmethanone
CID 39948999
[1-(1,3-benzothiazol-2-ylmethyl)cyclopentyl]-(4-phenylpiperazin-1-yl)methanone
CID 39954191
N-(1H-benzimidazol-2-yl)-1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxamide
CID 8849903
1-[(5-bromo-1,3-benzothiazol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 43470958
1-(1,3-benzothiazol-2-ylmethyl)-N-butylcyclopentane-1-carboxamide
CID 43021084
1-(1,3-benzothiazol-2-ylmethyl)-N-(tetrazolidin-5-yl)cyclopentane-1-carboxamide
CID 134063872
1-[(6-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 79525109
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]cycloheptane-1-carboxylic acid
CID 43470944
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 7895823

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid (CID 104632352) is 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid is O=C(O)C1(Cc2nc3ccccc3s2)CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is GOGMYNTYTHESAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c15-12(16)13(5-6-20(17,18)8-13)7-11-14-9-3-1-2-4-10(9)19-11/h1-4H,5-8H2,(H,15,16).
What are the key properties of 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid?
3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 104632352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).