2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide

C18H18N4O8S — CID 135436442

IUPAC2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSCC(=O)N/N=C\c1ccc(O)c(O)c1O)N/N=C\c1ccc(O)c(O)c1O
InChIInChI=1S/C18H18N4O8S/c23-11-3-1-9(15(27)17(11)29)5-19-21-13(25)7-31-8-14(26)22-20-6-10-2-4-12(24)18(30)16(10)28/h1-6,23-24,27-30H,7-8H2,(H,21,25)(H,22,26)/b19-5-,20-6-
InChIKeyJZCWAIMSRVCZJM-FDWQPRGYSA-N
MW450.43 g/mol
LogP0.25
Rot. Bonds8

About 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide

2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide (PubChem CID 135436442) has the molecular formula C18H18N4O8S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
PubChem CID135436442
Molecular FormulaC18H18N4O8S
Molecular Weight450.43 g/mol
Exact Mass450.08
IUPAC Name2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CSCC(=O)N/N=C\c1ccc(O)c(O)c1O)N/N=C\c1ccc(O)c(O)c1O
InChIInChI=1S/C18H18N4O8S/c23-11-3-1-9(15(27)17(11)29)5-19-21-13(25)7-31-8-14(26)22-20-6-10-2-4-12(24)18(30)16(10)28/h1-6,23-24,27-30H,7-8H2,(H,21,25)(H,22,26)/b19-5-,20-6-
InChIKeyJZCWAIMSRVCZJM-FDWQPRGYSA-N
XLogP0.25
TPSA204.30 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.43
LogP ≤ 50.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide with MolForge

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Related Compounds

3-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137283260
5-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137283387
2-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137283404
3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137290226
4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137290274
4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137303077
5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137304401
4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137304478
3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137316490
2-thioxo-3-[(E)-(2,3,4-trihydroxyphenyl)methyleneamino]thiazolidin-4-one
CID 135691075
2-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137290262
5-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137292377

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide (CID 135436442) is 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide is O=C(CSCC(=O)N/N=C\c1ccc(O)c(O)c1O)N/N=C\c1ccc(O)c(O)c1O.
What is the InChIKey of 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
The InChIKey is JZCWAIMSRVCZJM-FDWQPRGYSA-N. The full InChI is InChI=1S/C18H18N4O8S/c23-11-3-1-9(15(27)17(11)29)5-19-21-13(25)7-31-8-14(26)22-20-6-10-2-4-12(24)18(30)16(10)28/h1-6,23-24,27-30H,7-8H2,(H,21,25)(H,22,26)/b19-5-,20-6-.
What are the key properties of 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide?
2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide has a molecular weight of 450.43 g/mol, XLogP of 0.25, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(2Z)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]ethyl]sulfanyl-N-[(Z)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135436442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).