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

C22H23ClN2O4S — CID 126106746

IUPAC(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(Cl)cc1/C=C1\S/C(=N/c2ccc(OC)cc2)N(CCOC)C1=O
InChIInChI=1S/C22H23ClN2O4S/c1-4-29-19-10-5-16(23)13-15(19)14-20-21(26)25(11-12-27-2)22(30-20)24-17-6-8-18(28-3)9-7-17/h5-10,13-14H,4,11-12H2,1-3H3/b20-14-,24-22+
InChIKeyNCLRKMSBOVNQOK-POHHJLCXSA-N
MW446.96 g/mol
LogP5.00
Rot. Bonds8

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

(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126106746) has the molecular formula C22H23ClN2O4S and a molecular weight of 446.96 g/mol. Its IUPAC name is (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID126106746
Molecular FormulaC22H23ClN2O4S
Molecular Weight446.96 g/mol
Exact Mass446.11
IUPAC Name(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCOc1ccc(Cl)cc1/C=C1\S/C(=N/c2ccc(OC)cc2)N(CCOC)C1=O
InChIInChI=1S/C22H23ClN2O4S/c1-4-29-19-10-5-16(23)13-15(19)14-20-21(26)25(11-12-27-2)22(30-20)24-17-6-8-18(28-3)9-7-17/h5-10,13-14H,4,11-12H2,1-3H3/b20-14-,24-22+
InChIKeyNCLRKMSBOVNQOK-POHHJLCXSA-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

5-[(2,4-diethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 1233200
(5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-(4-ethylphenyl)imino-3-methyl-1,3-thiazolidin-4-one
CID 9485058
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-methyl-2-phenylimino-1,3-thiazolidin-4-one
CID 126113030
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126258441
(5E)-5-[(5-chloro-2-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126143004
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126094323
(5E)-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(7-methoxy-2,2,4-trimethyl-1-propylquinolin-6-yl)methylidene]-1,3-thiazolidin-4-one
CID 50869839
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 19574986
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 5132180
ethyl 2-[4-bromo-2-[[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4574856
(5Z)-5-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126089689

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126106746) is (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(Cl)cc1/C=C1\S/C(=N/c2ccc(OC)cc2)N(CCOC)C1=O.
What is the InChIKey of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is NCLRKMSBOVNQOK-POHHJLCXSA-N. The full InChI is InChI=1S/C22H23ClN2O4S/c1-4-29-19-10-5-16(23)13-15(19)14-20-21(26)25(11-12-27-2)22(30-20)24-17-6-8-18(28-3)9-7-17/h5-10,13-14H,4,11-12H2,1-3H3/b20-14-,24-22+.
What are the key properties of (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-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 (5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126106746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).