[(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99129019) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-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-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99129019
Molecular Formula	C22H24ClN3O2S2
Molecular Weight	462.04 g/mol
Exact Mass	461.10
IUPAC Name	[(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	Cc1ccc(Cl)c(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
InChI	InChI=1S/C22H24ClN3O2S2/c1-13-6-7-17(23)18(8-13)24-21(28)14(2)30-22(29)25-10-15-9-16(12-25)19-4-3-5-20(27)26(19)11-15/h3-8,14-16H,9-12H2,1-2H3,(H,24,28)/t14-,15+,16+/m1/s1
InChIKey	HGDZCSYBRDHDCX-PMPSAXMXSA-N
XLogP	4.27
TPSA	54.34 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.04
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(2-chloro-5-methylanilino)-1-oxopropan-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-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99129019) is [(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-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-(2-chloro-5-methylanilino)-1-oxopropan-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-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is Cc1ccc(Cl)c(NC(=O)[C@@H](C)SC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of [(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is HGDZCSYBRDHDCX-PMPSAXMXSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-13-6-7-17(23)18(8-13)24-21(28)14(2)30-22(29)25-10-15-9-16(12-25)19-4-3-5-20(27)26(19)11-15/h3-8,14-16H,9-12H2,1-2H3,(H,24,28)/t14-,15+,16+/m1/s1.

What are the key properties of [(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-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 462.04 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(2-chloro-5-methylanilino)-1-oxopropan-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 99129019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).