(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C17H21N4O2S+ — CID 11917413

IUPAC(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2C[NH+](C[C@H](O)C=Nc2nccs2)C1
InChIInChI=1S/C17H20N4O2S/c22-14(7-19-17-18-4-5-24-17)11-20-8-12-6-13(10-20)15-2-1-3-16(23)21(15)9-12/h1-5,7,12-14,22H,6,8-11H2/p+1/t12-,13+,14+/m0/s1
InChIKeySCVQMKYLBHLNLL-BFHYXJOUSA-O
MW345.45 g/mol
LogP0.07
Rot. Bonds4

About (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 11917413) has the molecular formula C17H21N4O2S+ and a molecular weight of 345.45 g/mol. Its IUPAC name is (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID11917413
Molecular FormulaC17H21N4O2S+
Molecular Weight345.45 g/mol
Exact Mass345.14
IUPAC Name(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2C[NH+](C[C@H](O)C=Nc2nccs2)C1
InChIInChI=1S/C17H20N4O2S/c22-14(7-19-17-18-4-5-24-17)11-20-8-12-6-13(10-20)15-2-1-3-16(23)21(15)9-12/h1-5,7,12-14,22H,6,8-11H2/p+1/t12-,13+,14+/m0/s1
InChIKeySCVQMKYLBHLNLL-BFHYXJOUSA-O
XLogP0.07
TPSA71.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 11917413) is (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@@H]2C[NH+](C[C@H](O)C=Nc2nccs2)C1.
What is the InChIKey of (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SCVQMKYLBHLNLL-BFHYXJOUSA-O. The full InChI is InChI=1S/C17H20N4O2S/c22-14(7-19-17-18-4-5-24-17)11-20-8-12-6-13(10-20)15-2-1-3-16(23)21(15)9-12/h1-5,7,12-14,22H,6,8-11H2/p+1/t12-,13+,14+/m0/s1.
What are the key properties of (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 345.45 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[(2S)-2-hydroxy-3-(1,3-thiazol-2-ylimino)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 11917413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).