(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C21H22N2O3S — CID 154792074

IUPAC(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccccc2OCCCOc2cc(C)cc(C)c2)S1
InChIInChI=1S/C21H22N2O3S/c1-14-10-15(2)12-17(11-14)25-8-5-9-26-18-7-4-3-6-16(18)13-19-20(24)23-21(22)27-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H2,22,23,24)/b19-13-
InChIKeyMWCLNARLJOLQIQ-UYRXBGFRSA-N
MW382.49 g/mol
LogP4.29
Rot. Bonds7

About (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792074) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154792074
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2ccccc2OCCCOc2cc(C)cc(C)c2)S1
InChIInChI=1S/C21H22N2O3S/c1-14-10-15(2)12-17(11-14)25-8-5-9-26-18-7-4-3-6-16(18)13-19-20(24)23-21(22)27-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H2,22,23,24)/b19-13-
InChIKeyMWCLNARLJOLQIQ-UYRXBGFRSA-N
XLogP4.29
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2907312
2-imino-5-[[2-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 171128907
(5E)-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2277736
5-[(2-ethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127950
(5Z)-2-imino-5-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 138388085
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
5-[[4-[3-(2-chlorophenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128462
5-[[2-[3-(4-tert-butylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128460
5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128924
(5Z)-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792422
(5Z)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277546
(5E)-2-amino-5-[[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 2277545

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792074) is (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2ccccc2OCCCOc2cc(C)cc(C)c2)S1.
What is the InChIKey of (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is MWCLNARLJOLQIQ-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-10-15(2)12-17(11-14)25-8-5-9-26-18-7-4-3-6-16(18)13-19-20(24)23-21(22)27-19/h3-4,6-7,10-13H,5,8-9H2,1-2H3,(H2,22,23,24)/b19-13-.
What are the key properties of (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[3-(3,5-dimethylphenoxy)propoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).