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

C20H20ClN3O2S2 — CID 99129212

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESO=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S2/c21-15-4-1-2-5-16(15)22-18(25)12-28-20(27)23-9-13-8-14(11-23)17-6-3-7-19(26)24(17)10-13/h1-7,13-14H,8-12H2,(H,22,25)/t13-,14-/m0/s1
InChIKeyOAGONESMOARMDR-KBPBESRZSA-N
MW433.99 g/mol
LogP3.58
Rot. Bonds3

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

[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99129212) has the molecular formula C20H20ClN3O2S2 and a molecular weight of 433.99 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID99129212
Molecular FormulaC20H20ClN3O2S2
Molecular Weight433.99 g/mol
Exact Mass433.07
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILESO=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2S2/c21-15-4-1-2-5-16(15)22-18(25)12-28-20(27)23-9-13-8-14(11-23)17-6-3-7-19(26)24(17)10-13/h1-7,13-14H,8-12H2,(H,22,25)/t13-,14-/m0/s1
InChIKeyOAGONESMOARMDR-KBPBESRZSA-N
XLogP3.58
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.99
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate with MolForge

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Related Compounds

[2-[(6-chloro-2-pyridinyl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101987
[2-(3,5-dimethylanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101927
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129346
[2-(4-bromoanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129317
(2-amino-2-oxoethyl) (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129199
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11860490
2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]sulfanylacetate
CID 11861453
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129176
[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23102087
[2-oxo-2-(quinolin-3-ylamino)ethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23102082
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129276
[2-[[4-(3-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101999

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99129212) is [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The InChIKey is OAGONESMOARMDR-KBPBESRZSA-N. The full InChI is InChI=1S/C20H20ClN3O2S2/c21-15-4-1-2-5-16(15)22-18(25)12-28-20(27)23-9-13-8-14(11-23)17-6-3-7-19(26)24(17)10-13/h1-7,13-14H,8-12H2,(H,22,25)/t13-,14-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
[2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 433.99 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99129212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).