5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

C22H23ClN2O4S — CID 5132180

IUPAC5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1c(Cl)cc(C=C2S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC
InChIInChI=1S/C22H23ClN2O4S/c1-4-29-20-17(23)12-15(13-18(20)28-3)14-19-21(26)25(10-11-27-2)22(30-19)24-16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3/b19-14?,24-22-
InChIKeyNZFWLCQSEKSREC-LNUQYURYSA-N
MW446.96 g/mol
LogP5.00
Rot. Bonds8

About 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one

5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 5132180) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID5132180
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCOc1c(Cl)cc(C=C2S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC
InChIInChI=1S/C22H23ClN2O4S/c1-4-29-20-17(23)12-15(13-18(20)28-3)14-19-21(26)25(10-11-27-2)22(30-19)24-16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3/b19-14?,24-22-
InChIKeyNZFWLCQSEKSREC-LNUQYURYSA-N
XLogP5.00
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-chloro-4-[[3-(2-ethoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetate
CID 73380730
2-[2-iodo-6-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 5226804
3-(2-methoxyethyl)-5-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5206727
methyl 2-[2-methoxy-4-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]-6-prop-2-enylphenoxy]acetate
CID 3382227
(5Z)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6109591
(2R)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 40989481
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 6517005
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126235858
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126252417
5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 3424626
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 98076806
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126248752

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one (CID 5132180) is 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is CCOc1c(Cl)cc(C=C2S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC.
What is the InChIKey of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is NZFWLCQSEKSREC-LNUQYURYSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-4-29-20-17(23)12-15(13-18(20)28-3)14-19-21(26)25(10-11-27-2)22(30-19)24-16-8-6-5-7-9-16/h5-9,12-14H,4,10-11H2,1-3H3/b19-14?,24-22-.
What are the key properties of 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one?
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 446.96 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5132180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).