(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

C22H23ClN2O4S — CID 154792410

IUPAC(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(C)c(C)c3)c(OCC)c2)S1
InChIInChI=1S/C22H23ClN2O4S/c1-4-27-18-11-15(12-19-21(26)25-22(24)30-19)10-17(23)20(18)29-8-7-28-16-6-5-13(2)14(3)9-16/h5-6,9-12H,4,7-8H2,1-3H3,(H2,24,25,26)/b19-12-
InChIKeyXDVOPDVDSGWZQX-UNOMPAQXSA-N
MW446.96 g/mol
LogP4.95
Rot. Bonds8

About (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one

(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154792410) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
PubChem CID154792410
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
SMILES[H]/N=C1\NC(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(C)c(C)c3)c(OCC)c2)S1
InChIInChI=1S/C22H23ClN2O4S/c1-4-27-18-11-15(12-19-21(26)25-22(24)30-19)10-17(23)20(18)29-8-7-28-16-6-5-13(2)14(3)9-16/h5-6,9-12H,4,7-8H2,1-3H3,(H2,24,25,26)/b19-12-
InChIKeyXDVOPDVDSGWZQX-UNOMPAQXSA-N
XLogP4.95
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[3-chloro-5-ethoxy-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171127541
5-[[4-[3-(4-tert-butylphenoxy)propoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128456
5-[[3-chloro-5-methoxy-4-[2-[2-(2-methylphenoxy)ethoxy]ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128911
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 156601276
5-[[3-chloro-4-[2-(3,5-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2895775
(5E)-5-[[3-chloro-4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498444
5-[[4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128915
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128118
(5E)-5-[[3-chloro-4-[3-(3,5-dimethylphenoxy)propoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2226737
(5Z)-5-[[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792422
5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2895232
5-[[3-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 171128924

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154792410) is (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1\NC(=O)/C(=C/c2cc(Cl)c(OCCOc3ccc(C)c(C)c3)c(OCC)c2)S1.
What is the InChIKey of (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
The InChIKey is XDVOPDVDSGWZQX-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-4-27-18-11-15(12-19-21(26)25-22(24)30-19)10-17(23)20(18)29-8-7-28-16-6-5-13(2)14(3)9-16/h5-6,9-12H,4,7-8H2,1-3H3,(H2,24,25,26)/b19-12-.
What are the key properties of (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?
(5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 446.96 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154792410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).