(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C20H15ClINO4S — CID 126215102

IUPAC(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H15ClINO4S/c1-3-7-27-18-15(22)8-12(9-16(18)26-2)10-17-19(24)23(20(25)28-17)14-6-4-5-13(21)11-14/h3-6,8-11H,1,7H2,2H3/b17-10-
InChIKeyDAMDXGQIIXZWAF-YVLHZVERSA-N
MW527.77 g/mol
LogP5.76
Rot. Bonds6

About (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126215102) has the molecular formula C20H15ClINO4S and a molecular weight of 527.77 g/mol. Its IUPAC name is (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126215102
Molecular FormulaC20H15ClINO4S
Molecular Weight527.77 g/mol
Exact Mass526.95
IUPAC Name(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C20H15ClINO4S/c1-3-7-27-18-15(22)8-12(9-16(18)26-2)10-17-19(24)23(20(25)28-17)14-6-4-5-13(21)11-14/h3-6,8-11H,1,7H2,2H3/b17-10-
InChIKeyDAMDXGQIIXZWAF-YVLHZVERSA-N
XLogP5.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.77
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(3-chlorophenyl)-5-[[3-iodo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126219625
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-iodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215547
4-[[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 126223629
3-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2903004
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]acetate
CID 126218912
(5E)-3-(3-chlorophenyl)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126219605
(5E)-3-(4-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126201198
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349605
ethyl 2-[4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]acetate
CID 126221679
(5E)-3-(3-chlorophenyl)-5-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126215691
(5E)-3-(3-chlorophenyl)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126218978
(5E)-5-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126219330

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126215102) is (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C=CCOc1c(I)cc(/C=C2\SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DAMDXGQIIXZWAF-YVLHZVERSA-N. The full InChI is InChI=1S/C20H15ClINO4S/c1-3-7-27-18-15(22)8-12(9-16(18)26-2)10-17-19(24)23(20(25)28-17)14-6-4-5-13(21)11-14/h3-6,8-11H,1,7H2,2H3/b17-10-.
What are the key properties of (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 527.77 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chlorophenyl)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126215102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).