(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C16H12N2O4S — CID 124720297

IUPAC(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N(c3nc4ccccc4s3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C16H12N2O4S/c19-13-12-11(14(20)21)9-5-6-16(12,22-9)7-18(13)15-17-8-3-1-2-4-10(8)23-15/h1-6,9,11-12H,7H2,(H,20,21)/t9-,11-,12+,16+/m1/s1
InChIKeyKHOAGJBAFBWFAW-DVIHMLIVSA-N
MW328.35 g/mol
LogP1.67
Rot. Bonds2

About (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 124720297) has the molecular formula C16H12N2O4S and a molecular weight of 328.35 g/mol. Its IUPAC name is (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID124720297
Molecular FormulaC16H12N2O4S
Molecular Weight328.35 g/mol
Exact Mass328.05
IUPAC Name(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)[C@H]1[C@H]2C(=O)N(c3nc4ccccc4s3)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C16H12N2O4S/c19-13-12-11(14(20)21)9-5-6-16(12,22-9)7-18(13)15-17-8-3-1-2-4-10(8)23-15/h1-6,9,11-12H,7H2,(H,20,21)/t9-,11-,12+,16+/m1/s1
InChIKeyKHOAGJBAFBWFAW-DVIHMLIVSA-N
XLogP1.67
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

(1R,5S,6S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23308589
(5S,7R)-3-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 87048621
(1S,5S,6R,7S)-3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23314794
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938
(1S,5S,6S,7S)-3-benzyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98656852
3-(9H-fluoren-9-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 43831578
(1S,5R,6S,7R)-3-(4-ethoxycarbonylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 7082307
(1R,5S,6R,7S)-3-(2,4-dimethoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11875698
(1R,5R,6R,7R)-4-oxo-3-[(E)-3-phenylprop-2-enyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124775888
(1R,5R,6R,7R)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 124774981
(1R,5S,6S,7R)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 98148445
(1S,5S,6R,7R)-3-tert-butyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 11888435

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 124720297) is (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)[C@H]1[C@H]2C(=O)N(c3nc4ccccc4s3)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is KHOAGJBAFBWFAW-DVIHMLIVSA-N. The full InChI is InChI=1S/C16H12N2O4S/c19-13-12-11(14(20)21)9-5-6-16(12,22-9)7-18(13)15-17-8-3-1-2-4-10(8)23-15/h1-6,9,11-12H,7H2,(H,20,21)/t9-,11-,12+,16+/m1/s1.
What are the key properties of (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
(1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 328.35 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-3-(1,3-benzothiazol-2-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 124720297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).