4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid

C13H13N3O4S — CID 66239340

IUPAC4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)NC1COCC1C(=O)O
InChIInChI=1S/C13H13N3O4S/c17-11(18)7-5-20-6-9(7)14-12(19)16-13-15-8-3-1-2-4-10(8)21-13/h1-4,7,9H,5-6H2,(H,17,18)(H2,14,15,16,19)
InChIKeyWIEPTVZZPDABEL-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.52
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid

4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid (PubChem CID 66239340) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
PubChem CID66239340
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)NC1COCC1C(=O)O
InChIInChI=1S/C13H13N3O4S/c17-11(18)7-5-20-6-9(7)14-12(19)16-13-15-8-3-1-2-4-10(8)21-13/h1-4,7,9H,5-6H2,(H,17,18)(H2,14,15,16,19)
InChIKeyWIEPTVZZPDABEL-UHFFFAOYSA-N
XLogP1.52
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzothiazol-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 4153811
1-(1,3-benzothiazol-2-yl)-3-cycloheptylurea
CID 30264876
5-(1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102687647
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylic acid
CID 969772
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 61264574

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid (CID 66239340) is 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid is O=C(Nc1nc2ccccc2s1)NC1COCC1C(=O)O.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid?
The InChIKey is WIEPTVZZPDABEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c17-11(18)7-5-20-6-9(7)14-12(19)16-13-15-8-3-1-2-4-10(8)21-13/h1-4,7,9H,5-6H2,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid?
4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid has a molecular weight of 307.33 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylcarbamoylamino)oxolane-3-carboxylic acid is sourced from PubChem (CID 66239340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).