(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid

C13H16N2O4S — CID 102945089

IUPAC(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H16N2O4S/c16-11(8-5-6-9(19-8)12(17)18)15-13-14-7-3-1-2-4-10(7)20-13/h8-9H,1-6H2,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1
InChIKeyHYDWCJHLUDUUHZ-DTWKUNHWSA-N
MW296.35 g/mol
LogP1.59
Rot. Bonds3

About (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid

(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102945089) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102945089
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESO=C(Nc1nc2c(s1)CCCC2)[C@@H]1CC[C@H](C(=O)O)O1
InChIInChI=1S/C13H16N2O4S/c16-11(8-5-6-9(19-8)12(17)18)15-13-14-7-3-1-2-4-10(7)20-13/h8-9H,1-6H2,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1
InChIKeyHYDWCJHLUDUUHZ-DTWKUNHWSA-N
XLogP1.59
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120789309
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119277026
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)piperidine-3-carboxamide
CID 119300571
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)pyrrolidine-2-carboxamide
CID 102554241
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)oxolane-3-carboxamide
CID 56675559
2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
3-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)cyclopentane-1-carboxamide
CID 119743805
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64817511

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid (CID 102945089) is (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid is O=C(Nc1nc2c(s1)CCCC2)[C@@H]1CC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is HYDWCJHLUDUUHZ-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H16N2O4S/c16-11(8-5-6-9(19-8)12(17)18)15-13-14-7-3-1-2-4-10(7)20-13/h8-9H,1-6H2,(H,17,18)(H,14,15,16)/t8-,9+/m0/s1.
What are the key properties of (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid?
(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102945089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).