(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

C21H21ClN2O4S — CID 126252417

IUPAC(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(OC)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-5-24-20(25)18(12-13-10-16(22)19(28-4)17(11-13)27-3)29-21(24)23-14-6-8-15(26-2)9-7-14/h6-12H,5H2,1-4H3/b18-12+,23-21-
InChIKeyGVKCKQSALZZABQ-HPJGCCTDSA-N
MW432.93 g/mol
LogP4.99
Rot. Bonds6

About (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 126252417) has the molecular formula C21H21ClN2O4S and a molecular weight of 432.93 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID126252417
Molecular FormulaC21H21ClN2O4S
Molecular Weight432.93 g/mol
Exact Mass432.09
IUPAC Name(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(OC)c2)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C21H21ClN2O4S/c1-5-24-20(25)18(12-13-10-16(22)19(28-4)17(11-13)27-3)29-21(24)23-14-6-8-15(26-2)9-7-14/h6-12H,5H2,1-4H3/b18-12+,23-21-
InChIKeyGVKCKQSALZZABQ-HPJGCCTDSA-N
XLogP4.99
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126245887
2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 126237698
(5E)-5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126249052
ethyl 2-[2,6-dichloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126240355
(5E)-3-ethyl-2-(4-methoxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 126236270
2-[2-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126234818
2-[2-bromo-6-chloro-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 126241755
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126237247
2-[2-bromo-4-[(E)-[3-ethyl-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126245501
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126250238
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 126248752
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126229541

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 126252417) is (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(OC)c2)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is GVKCKQSALZZABQ-HPJGCCTDSA-N. The full InChI is InChI=1S/C21H21ClN2O4S/c1-5-24-20(25)18(12-13-10-16(22)19(28-4)17(11-13)27-3)29-21(24)23-14-6-8-15(26-2)9-7-14/h6-12H,5H2,1-4H3/b18-12+,23-21-.
What are the key properties of (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 432.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 126252417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).