3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid

C12H12N2O3S — CID 64890029

IUPAC3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2nc3ccccc3s2)CCOC1
InChIInChI=1S/C12H12N2O3S/c15-10(16)12(5-6-17-7-12)14-11-13-8-3-1-2-4-9(8)18-11/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyMFQYSXAHSRHQAC-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.95
Rot. Bonds3

About 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid

3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid (PubChem CID 64890029) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid
PubChem CID64890029
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid
SMILESO=C(O)C1(Nc2nc3ccccc3s2)CCOC1
InChIInChI=1S/C12H12N2O3S/c15-10(16)12(5-6-17-7-12)14-11-13-8-3-1-2-4-9(8)18-11/h1-4H,5-7H2,(H,13,14)(H,15,16)
InChIKeyMFQYSXAHSRHQAC-UHFFFAOYSA-N
XLogP1.95
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
3-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]oxolane-3-carboxamide
CID 166241433
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 115452221
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-1,3-benzothiazol-2-amine
CID 70778453
4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
CID 66239340
N-(1,3-benzothiazol-2-yl)morpholine-4-carboxamide;thiocyanic acid
CID 172824956
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
1-(aminomethyl)-N-(1,3-benzothiazol-2-yl)cycloheptane-1-carboxamide
CID 115443740
N-(1,3-benzothiazol-2-yl)-1-methylcyclohexane-1-carboxamide
CID 877267
N-[[4-(methylsulfonylmethyl)oxan-4-yl]methyl]-1,3-benzothiazol-2-amine
CID 133405909
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102687647
3-[(2-amino-2-phenylpropanoyl)amino]oxolane-3-carboxylic acid
CID 64890052

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid (CID 64890029) is 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid is O=C(O)C1(Nc2nc3ccccc3s2)CCOC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid?
The InChIKey is MFQYSXAHSRHQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10(16)12(5-6-17-7-12)14-11-13-8-3-1-2-4-9(8)18-11/h1-4H,5-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid?
3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid has a molecular weight of 264.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 64890029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).