3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one

C14H15F3N2O4S — CID 155580503

IUPAC3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OC)c(OC)cc1COCC(F)(F)F
InChIInChI=1S/C14H15F3N2O4S/c1-21-10-3-8(5-23-7-14(15,16)17)9(4-11(10)22-2)19-12(20)6-24-13(19)18/h3-4,18H,5-7H2,1-2H3/b18-13-
InChIKeyHQHXPOAWXXYUTO-AQTBWJFISA-N
MW364.35 g/mol
LogP2.80
Rot. Bonds6

About 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one

3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one (PubChem CID 155580503) has the molecular formula C14H15F3N2O4S and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
PubChem CID155580503
Molecular FormulaC14H15F3N2O4S
Molecular Weight364.35 g/mol
Exact Mass364.07
IUPAC Name3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\SCC(=O)N1c1cc(OC)c(OC)cc1COCC(F)(F)F
InChIInChI=1S/C14H15F3N2O4S/c1-21-10-3-8(5-23-7-14(15,16)17)9(4-11(10)22-2)19-12(20)6-24-13(19)18/h3-4,18H,5-7H2,1-2H3/b18-13-
InChIKeyHQHXPOAWXXYUTO-AQTBWJFISA-N
XLogP2.80
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one (CID 155580503) is 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\SCC(=O)N1c1cc(OC)c(OC)cc1COCC(F)(F)F.
What is the InChIKey of 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is HQHXPOAWXXYUTO-AQTBWJFISA-N. The full InChI is InChI=1S/C14H15F3N2O4S/c1-21-10-3-8(5-23-7-14(15,16)17)9(4-11(10)22-2)19-12(20)6-24-13(19)18/h3-4,18H,5-7H2,1-2H3/b18-13-.
What are the key properties of 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one?
3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 364.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-dimethoxy-2-(2,2,2-trifluoroethoxymethyl)phenyl]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 155580503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).