5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

C20H18ClIN2O3S — CID 3386006

IUPAC5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/SC(=Cc2cc(Cl)c(OCc3cccc(I)c3)c(OC)c2)C(=O)N1C
InChIInChI=1S/C20H18ClIN2O3S/c1-23-20-24(2)19(25)17(28-20)10-13-8-15(21)18(16(9-13)26-3)27-11-12-5-4-6-14(22)7-12/h4-10H,11H2,1-3H3/b17-10?,23-20+
InChIKeyUEJZKMITUKTHCL-YBVOAWSWSA-N
MW528.80 g/mol
LogP5.06
Rot. Bonds5

About 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one

5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (PubChem CID 3386006) has the molecular formula C20H18ClIN2O3S and a molecular weight of 528.80 g/mol. Its IUPAC name is 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
PubChem CID3386006
Molecular FormulaC20H18ClIN2O3S
Molecular Weight528.80 g/mol
Exact Mass527.98
IUPAC Name5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
SMILESC/N=C1/SC(=Cc2cc(Cl)c(OCc3cccc(I)c3)c(OC)c2)C(=O)N1C
InChIInChI=1S/C20H18ClIN2O3S/c1-23-20-24(2)19(25)17(28-20)10-13-8-15(21)18(16(9-13)26-3)27-11-12-5-4-6-14(22)7-12/h4-10H,11H2,1-3H3/b17-10?,23-20+
InChIKeyUEJZKMITUKTHCL-YBVOAWSWSA-N
XLogP5.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.80
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 124532234
3-[[2-iodo-6-methoxy-4-[(Z)-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 124532093
4-[[(5Z)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228082
3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxybenzaldehyde
CID 2227802
(5Z)-2-(4-bromo-3-chlorophenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 126018789
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2209814
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126154701
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126244687
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1372850
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126219330
(5E)-3-benzyl-2-benzylimino-5-[[4-[(3-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 126085330
tert-butyl 2-[5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 5115059

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one (CID 3386006) is 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is C/N=C1/SC(=Cc2cc(Cl)c(OCc3cccc(I)c3)c(OC)c2)C(=O)N1C.
What is the InChIKey of 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
The InChIKey is UEJZKMITUKTHCL-YBVOAWSWSA-N. The full InChI is InChI=1S/C20H18ClIN2O3S/c1-23-20-24(2)19(25)17(28-20)10-13-8-15(21)18(16(9-13)26-3)27-11-12-5-4-6-14(22)7-12/h4-10H,11H2,1-3H3/b17-10?,23-20+.
What are the key properties of 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one?
5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one has a molecular weight of 528.80 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3386006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).