[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

C17H19N5O2S3 — CID 23102087

IUPAC[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
SMILESCc1nnc(NC(=O)CSC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)s1
InChIInChI=1S/C17H19N5O2S3/c1-10-19-20-16(27-10)18-14(23)9-26-17(25)21-6-11-5-12(8-21)13-3-2-4-15(24)22(13)7-11/h2-4,11-12H,5-9H2,1H3,(H,18,20,23)
InChIKeyXVLHDWSWMIOVDE-UHFFFAOYSA-N
MW421.57 g/mol
LogP2.08
Rot. Bonds3

About [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

[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 (PubChem CID 23102087) has the molecular formula C17H19N5O2S3 and a molecular weight of 421.57 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID23102087
Molecular FormulaC17H19N5O2S3
Molecular Weight421.57 g/mol
Exact Mass421.07
IUPAC Name[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
SMILESCc1nnc(NC(=O)CSC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)s1
InChIInChI=1S/C17H19N5O2S3/c1-10-19-20-16(27-10)18-14(23)9-26-17(25)21-6-11-5-12(8-21)13-3-2-4-15(24)22(13)7-11/h2-4,11-12H,5-9H2,1H3,(H,18,20,23)
InChIKeyXVLHDWSWMIOVDE-UHFFFAOYSA-N
XLogP2.08
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[(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
(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-[(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-(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-(2-chloroanilino)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
CID 99129212
[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-(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-[(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-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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1nnc(NC(=O)CSC(=S)N2CC3CC(C2)c2cccc(=O)n2C3)s1.
What is the InChIKey of [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?
The InChIKey is XVLHDWSWMIOVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S3/c1-10-19-20-16(27-10)18-14(23)9-26-17(25)21-6-11-5-12(8-21)13-3-2-4-15(24)22(13)7-11/h2-4,11-12H,5-9H2,1H3,(H,18,20,23).
What are the key properties of [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?
[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 has a molecular weight of 421.57 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 23102087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).