dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate

C14H16N4O4S — CID 139214759

IUPACdimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(\S/C(N)=N/N=C(\C)c1cccnc1)C(=O)OC
InChIInChI=1S/C14H16N4O4S/c1-9(10-5-4-6-16-8-10)17-18-14(15)23-11(13(20)22-3)7-12(19)21-2/h4-8H,1-3H3,(H2,15,18)/b11-7-,17-9+
InChIKeyQMVWEOKMSSTGOI-MJLVTURWSA-N
MW336.37 g/mol
LogP1.08
Rot. Bonds5

About dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate

dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate (PubChem CID 139214759) has the molecular formula C14H16N4O4S and a molecular weight of 336.37 g/mol. Its IUPAC name is dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate
PubChem CID139214759
Molecular FormulaC14H16N4O4S
Molecular Weight336.37 g/mol
Exact Mass336.09
IUPAC Namedimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate
SMILESCOC(=O)/C=C(\S/C(N)=N/N=C(\C)c1cccnc1)C(=O)OC
InChIInChI=1S/C14H16N4O4S/c1-9(10-5-4-6-16-8-10)17-18-14(15)23-11(13(20)22-3)7-12(19)21-2/h4-8H,1-3H3,(H2,15,18)/b11-7-,17-9+
InChIKeyQMVWEOKMSSTGOI-MJLVTURWSA-N
XLogP1.08
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate (CID 139214759) is dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate is COC(=O)/C=C(\S/C(N)=N/N=C(\C)c1cccnc1)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate?
The InChIKey is QMVWEOKMSSTGOI-MJLVTURWSA-N. The full InChI is InChI=1S/C14H16N4O4S/c1-9(10-5-4-6-16-8-10)17-18-14(15)23-11(13(20)22-3)7-12(19)21-2/h4-8H,1-3H3,(H2,15,18)/b11-7-,17-9+.
What are the key properties of dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate?
dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate has a molecular weight of 336.37 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[(E)-N'-[(E)-1-pyridin-3-ylethylideneamino]carbamimidoyl]sulfanylbut-2-enedioate is sourced from PubChem (CID 139214759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).