dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate

C13H18N4O4S2 — CID 3693628

IUPACdimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate
SMILESCOC(=O)CCC(NC(=S)NN=C(C)c1nccs1)C(=O)OC
InChIInChI=1S/C13H18N4O4S2/c1-8(11-14-6-7-23-11)16-17-13(22)15-9(12(19)21-3)4-5-10(18)20-2/h6-7,9H,4-5H2,1-3H3,(H2,15,17,22)
InChIKeyWTYFQCKQWGBDMD-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.83
Rot. Bonds7

About dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate

dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate (PubChem CID 3693628) has the molecular formula C13H18N4O4S2 and a molecular weight of 358.45 g/mol. Its IUPAC name is dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate
PubChem CID3693628
Molecular FormulaC13H18N4O4S2
Molecular Weight358.45 g/mol
Exact Mass358.08
IUPAC Namedimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate
SMILESCOC(=O)CCC(NC(=S)NN=C(C)c1nccs1)C(=O)OC
InChIInChI=1S/C13H18N4O4S2/c1-8(11-14-6-7-23-11)16-17-13(22)15-9(12(19)21-3)4-5-10(18)20-2/h6-7,9H,4-5H2,1-3H3,(H2,15,17,22)
InChIKeyWTYFQCKQWGBDMD-UHFFFAOYSA-N
XLogP0.83
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-oxo-2-[(2E)-2-[1-(1,3-thiazol-2-yl)ethylidene]hydrazinyl]ethyl]azanium
CID 156598389
methyl 4-methyl-2-(1,3-thiazole-2-carbonylamino)pentanoate
CID 110486192
dimethyl 2-(4-oxopentanoylamino)pentanedioate
CID 54470181
dimethyl 2-(phenoxymethylamino)pentanedioate
CID 70841447
dimethyl (2S)-2-(5-oxohexanoylamino)pentanedioate
CID 59384171
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
dimethyl (2S)-2-[(4,5-dichlorothiophene-2-carbonyl)amino]pentanedioate
CID 156517255
[(2S)-5-[[(2S)-1,5-dimethoxy-1,5-dioxopentan-2-yl](15N)amino]-1-methoxy-1,5-dioxopentan-2-yl](15N)azanium chloride
CID 10570288
5-methoxy-5-oxo-2-(pyrazine-2-carbonylamino)pentanoic acid
CID 82786676
dimethyl 2-(sulfanylamino)pentanedioate
CID 143531965
methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate
CID 22868893
ditert-butyl (2S)-2-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanedioate
CID 174543150

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate?
The IUPAC name of dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate (CID 3693628) is dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate.
What is the SMILES notation for dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate?
The canonical SMILES for dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate is COC(=O)CCC(NC(=S)NN=C(C)c1nccs1)C(=O)OC.
What is the InChIKey of dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate?
The InChIKey is WTYFQCKQWGBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S2/c1-8(11-14-6-7-23-11)16-17-13(22)15-9(12(19)21-3)4-5-10(18)20-2/h6-7,9H,4-5H2,1-3H3,(H2,15,17,22).
What are the key properties of dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate?
dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate has a molecular weight of 358.45 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-(1,3-thiazol-2-yl)ethylideneamino]carbamothioylamino]pentanedioate is sourced from PubChem (CID 3693628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).