diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate

C13H19N3O6S — CID 135499446

IUPACdiethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate
SMILESCCOC(=O)C/C(O)=C(/C=N/C(=S)NNC(C)=O)C(=O)OCC
InChIInChI=1S/C13H19N3O6S/c1-4-21-11(19)6-10(18)9(12(20)22-5-2)7-14-13(23)16-15-8(3)17/h7,18H,4-6H2,1-3H3,(H,15,17)(H,16,23)/b10-9+,14-7+
InChIKeyCMKJLZLDPSXKKT-KHXSGPMKSA-N
MW345.38 g/mol
LogP0.31
Rot. Bonds6

About diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate

diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate (PubChem CID 135499446) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate
PubChem CID135499446
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Namediethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate
SMILESCCOC(=O)C/C(O)=C(/C=N/C(=S)NNC(C)=O)C(=O)OCC
InChIInChI=1S/C13H19N3O6S/c1-4-21-11(19)6-10(18)9(12(20)22-5-2)7-14-13(23)16-15-8(3)17/h7,18H,4-6H2,1-3H3,(H,15,17)(H,16,23)/b10-9+,14-7+
InChIKeyCMKJLZLDPSXKKT-KHXSGPMKSA-N
XLogP0.31
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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

ethyl 4-(acetyliminomethyl)-5-amino-3-hydroxy-5-oxopent-3-enoate
CID 135976747
ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
ethyl 4-bromo-3-methylbut-3-enoate
CID 174775720
ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 135553583
ethyl (E)-3-amino-2-methanethioylbut-2-enoate
CID 87587152
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
ethyl 3-hydroxy-2-nitrosobut-2-enoate;ethyl 3-oxobutanoate
CID 160891114
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
3-[[(Z)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]propanoic acid
CID 135837075
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl 4-chloro-3-hydroxybut-3-enoate
CID 173003599
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468

Frequently Asked Questions

What is the IUPAC name of diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate?
The IUPAC name of diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate (CID 135499446) is diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate.
What is the SMILES notation for diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate?
The canonical SMILES for diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate is CCOC(=O)C/C(O)=C(/C=N/C(=S)NNC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate?
The InChIKey is CMKJLZLDPSXKKT-KHXSGPMKSA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-4-21-11(19)6-10(18)9(12(20)22-5-2)7-14-13(23)16-15-8(3)17/h7,18H,4-6H2,1-3H3,(H,15,17)(H,16,23)/b10-9+,14-7+.
What are the key properties of diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate?
diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate has a molecular weight of 345.38 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-[(E)-acetamidocarbamothioyliminomethyl]-3-hydroxypent-2-enedioate is sourced from PubChem (CID 135499446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).