(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

C23H22N4O4S — CID 125431365

IUPAC(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O4S/c1-23-12-14(13-6-2-4-8-16(13)31-23)18(19(24)28)22(30)27(23)11-10-25-20(29)21-26-15-7-3-5-9-17(15)32-21/h2-9,14,18H,10-12H2,1H3,(H2,24,28)(H,25,29)/t14-,18-,23-/m0/s1
InChIKeyZTEBHYPEVFKRPZ-IGMHASDESA-N
MW450.52 g/mol
LogP2.25
Rot. Bonds5

About (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (PubChem CID 125431365) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
PubChem CID125431365
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
SMILESC[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)c1nc2ccccc2s1
InChIInChI=1S/C23H22N4O4S/c1-23-12-14(13-6-2-4-8-16(13)31-23)18(19(24)28)22(30)27(23)11-10-25-20(29)21-26-15-7-3-5-9-17(15)32-21/h2-9,14,18H,10-12H2,1H3,(H2,24,28)(H,25,29)/t14-,18-,23-/m0/s1
InChIKeyZTEBHYPEVFKRPZ-IGMHASDESA-N
XLogP2.25
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The IUPAC name of (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide (CID 125431365) is (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide.
What is the SMILES notation for (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The canonical SMILES for (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is C[C@@]12C[C@@H](c3ccccc3O1)[C@@H](C(N)=O)C(=O)N2CCNC(=O)c1nc2ccccc2s1.
What is the InChIKey of (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
The InChIKey is ZTEBHYPEVFKRPZ-IGMHASDESA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-23-12-14(13-6-2-4-8-16(13)31-23)18(19(24)28)22(30)27(23)11-10-25-20(29)21-26-15-7-3-5-9-17(15)32-21/h2-9,14,18H,10-12H2,1H3,(H2,24,28)(H,25,29)/t14-,18-,23-/m0/s1.
What are the key properties of (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide?
(1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,12S)-10-[2-(1,3-benzothiazole-2-carbonylamino)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide is sourced from PubChem (CID 125431365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).