6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide

C13H12N2O4S2 — CID 176987099

IUPAC6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide
SMILESNC(=O)c1nc2ccc(O[C@H]3CC[C@@]4(O)SC4O3)cc2s1
InChIInChI=1S/C13H12N2O4S2/c14-10(16)11-15-7-2-1-6(5-8(7)20-11)18-9-3-4-13(17)12(19-9)21-13/h1-2,5,9,12,17H,3-4H2,(H2,14,16)/t9-,12?,13-/m1/s1
InChIKeyMJRLOBRAHVLTPJ-OCQGQDLMSA-N
MW324.38 g/mol
LogP1.67
Rot. Bonds3

About 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide

6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide (PubChem CID 176987099) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide
PubChem CID176987099
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide
SMILESNC(=O)c1nc2ccc(O[C@H]3CC[C@@]4(O)SC4O3)cc2s1
InChIInChI=1S/C13H12N2O4S2/c14-10(16)11-15-7-2-1-6(5-8(7)20-11)18-9-3-4-13(17)12(19-9)21-13/h1-2,5,9,12,17H,3-4H2,(H2,14,16)/t9-,12?,13-/m1/s1
InChIKeyMJRLOBRAHVLTPJ-OCQGQDLMSA-N
XLogP1.67
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
6-propan-2-yloxy-1,3-benzothiazole-2-carboxamide
CID 119085444
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 863482
[1,3]thiazolo[5,4-c]pyridine-2-carboxamide;hydrochloride
CID 141094419
(2-sulfamoyl-1,3-benzothiazol-6-yl) acetate
CID 13236662
N-methoxy-1-(6-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90611632
N-(aminomethyl)-N-[1-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]cyclopentanecarboxamide
CID 122625097
(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
4-oxo-3,1-benzothiazine-2-carboxamide
CID 14478769
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide (CID 176987099) is 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide is NC(=O)c1nc2ccc(O[C@H]3CC[C@@]4(O)SC4O3)cc2s1.
What is the InChIKey of 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide?
The InChIKey is MJRLOBRAHVLTPJ-OCQGQDLMSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c14-10(16)11-15-7-2-1-6(5-8(7)20-11)18-9-3-4-13(17)12(19-9)21-13/h1-2,5,9,12,17H,3-4H2,(H2,14,16)/t9-,12?,13-/m1/s1.
What are the key properties of 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide?
6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,6R)-6-hydroxy-2-oxa-7-thiabicyclo[4.1.0]heptan-3-yl]oxy]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 176987099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).