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

C27H24N2O2S2 — CID 99129343

IUPAC[2-(9H-fluoren-2-yl)-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)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C27H24N2O2S2/c30-25(19-8-9-23-20(12-19)11-18-4-1-2-5-22(18)23)16-33-27(32)28-13-17-10-21(15-28)24-6-3-7-26(31)29(24)14-17/h1-9,12,17,21H,10-11,13-16H2/t17-,21-/m0/s1
InChIKeyCCFKOUCDHLKLEC-UWJYYQICSA-N
MW472.64 g/mol
LogP4.74
Rot. Bonds3

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

[2-(9H-fluoren-2-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99129343) has the molecular formula C27H24N2O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-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-(9H-fluoren-2-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID99129343
Molecular FormulaC27H24N2O2S2
Molecular Weight472.64 g/mol
Exact Mass472.13
IUPAC Name[2-(9H-fluoren-2-yl)-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)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C27H24N2O2S2/c30-25(19-8-9-23-20(12-19)11-18-4-1-2-5-22(18)23)16-33-27(32)28-13-17-10-21(15-28)24-6-3-7-26(31)29(24)14-17/h1-9,12,17,21H,10-11,13-16H2/t17-,21-/m0/s1
InChIKeyCCFKOUCDHLKLEC-UWJYYQICSA-N
XLogP4.74
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(9H-fluoren-2-yl)-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-(4-fluorophenyl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129253
(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-(4-ethoxyphenyl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129057
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99128960
[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-[(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-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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101909
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523
[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
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-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-(9H-fluoren-2-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99129343) is [2-(9H-fluoren-2-yl)-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-(9H-fluoren-2-yl)-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-(9H-fluoren-2-yl)-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)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
The InChIKey is CCFKOUCDHLKLEC-UWJYYQICSA-N. The full InChI is InChI=1S/C27H24N2O2S2/c30-25(19-8-9-23-20(12-19)11-18-4-1-2-5-22(18)23)16-33-27(32)28-13-17-10-21(15-28)24-6-3-7-26(31)29(24)14-17/h1-9,12,17,21H,10-11,13-16H2/t17-,21-/m0/s1.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?
[2-(9H-fluoren-2-yl)-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 472.64 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-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 99129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).