methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate

C15H17N3O4S — CID 139836724

IUPACmethyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(CN2CCS/C2=N\C#N)(OC(C)=O)C=C1
InChIInChI=1S/C15H17N3O4S/c1-11(19)22-15(5-3-12(4-6-15)13(20)21-2)9-18-7-8-23-14(18)17-10-16/h3-5H,6-9H2,1-2H3/b17-14-
InChIKeyUGOGVODDIVBZMY-VKAVYKQESA-N
MW335.39 g/mol
LogP1.23
Rot. Bonds4

About methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate

methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 139836724) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate
PubChem CID139836724
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Namemethyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(CN2CCS/C2=N\C#N)(OC(C)=O)C=C1
InChIInChI=1S/C15H17N3O4S/c1-11(19)22-15(5-3-12(4-6-15)13(20)21-2)9-18-7-8-23-14(18)17-10-16/h3-5H,6-9H2,1-2H3/b17-14-
InChIKeyUGOGVODDIVBZMY-VKAVYKQESA-N
XLogP1.23
TPSA91.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[5-Chloro-1-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-2,4-dien-1-yl] acetate
CID 88242610

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate (CID 139836724) is methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(CN2CCS/C2=N\C#N)(OC(C)=O)C=C1.
What is the InChIKey of methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is UGOGVODDIVBZMY-VKAVYKQESA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11(19)22-15(5-3-12(4-6-15)13(20)21-2)9-18-7-8-23-14(18)17-10-16/h3-5H,6-9H2,1-2H3/b17-14-.
What are the key properties of methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate?
methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 335.39 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-4-[(2-cyanoimino-1,3-thiazolidin-3-yl)methyl]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 139836724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).