[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99128983) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name	[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99128983
Molecular Formula	C27H27N3O3S2
Molecular Weight	505.67 g/mol
Exact Mass	505.15
IUPAC Name	[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChI	InChI=1S/C27H27N3O3S2/c1-18(26(32)28-21-10-12-23(13-11-21)33-22-6-3-2-4-7-22)35-27(34)29-15-19-14-20(17-29)24-8-5-9-25(31)30(24)16-19/h2-13,18-20H,14-17H2,1H3,(H,28,32)/t18-,19+,20+/m1/s1
InChIKey	PZIKMMMJCSHMLY-AABGKKOBSA-N
XLogP	5.11
TPSA	63.57 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99128983) is [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is C[C@@H](SC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(Oc2ccccc2)cc1.

What is the InChIKey of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is PZIKMMMJCSHMLY-AABGKKOBSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-18(26(32)28-21-10-12-23(13-11-21)33-22-6-3-2-4-7-22)35-27(34)29-15-19-14-20(17-29)24-8-5-9-25(31)30(24)16-19/h2-13,18-20H,14-17H2,1H3,(H,28,32)/t18-,19+,20+/m1/s1.

What are the key properties of [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 505.67 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99128983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).