[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

C18H20N4O2S3 — CID 99129176

IUPAC[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
SMILESCc1csc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C18H20N4O2S3/c1-11-9-26-17(19-11)20-15(23)10-27-18(25)21-6-12-5-13(8-21)14-3-2-4-16(24)22(14)7-12/h2-4,9,12-13H,5-8,10H2,1H3,(H,19,20,23)/t12-,13-/m0/s1
InChIKeyGXBAOUZTXMYVSC-STQMWFEESA-N
MW420.59 g/mol
LogP2.69
Rot. Bonds3

About [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

[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 (PubChem CID 99129176) has the molecular formula C18H20N4O2S3 and a molecular weight of 420.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID99129176
Molecular FormulaC18H20N4O2S3
Molecular Weight420.59 g/mol
Exact Mass420.07
IUPAC Name[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
SMILESCc1csc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1
InChIInChI=1S/C18H20N4O2S3/c1-11-9-26-17(19-11)20-15(23)10-27-18(25)21-6-12-5-13(8-21)14-3-2-4-16(24)22(14)7-12/h2-4,9,12-13H,5-8,10H2,1H3,(H,19,20,23)/t12-,13-/m0/s1
InChIKeyGXBAOUZTXMYVSC-STQMWFEESA-N
XLogP2.69
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101996
[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
[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-[(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-[(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-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-bromophenyl)-2-oxoethyl] 6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 23101964
[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
[(2S)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129128

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1csc(NC(=O)CSC(=S)N2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1.
What is the InChIKey of [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?
The InChIKey is GXBAOUZTXMYVSC-STQMWFEESA-N. The full InChI is InChI=1S/C18H20N4O2S3/c1-11-9-26-17(19-11)20-15(23)10-27-18(25)21-6-12-5-13(8-21)14-3-2-4-16(24)22(14)7-12/h2-4,9,12-13H,5-8,10H2,1H3,(H,19,20,23)/t12-,13-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 420.59 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 99129176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).