2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

C26H19Cl3N2O4S2 — CID 126153797

IUPAC2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19Cl3N2O4S2/c1-14-3-7-18(20(29)9-14)24(32)30-31-25(33)23(37-26(31)36)11-15-4-8-21(22(10-15)34-2)35-13-16-5-6-17(27)12-19(16)28/h3-12H,13H2,1-2H3,(H,30,32)/b23-11+
InChIKeyZTMCECBTOUOJDK-FOKLQQMPSA-N
MW593.94 g/mol
LogP7.09
Rot. Bonds7

About 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide

2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (PubChem CID 126153797) has the molecular formula C26H19Cl3N2O4S2 and a molecular weight of 593.94 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
PubChem CID126153797
Molecular FormulaC26H19Cl3N2O4S2
Molecular Weight593.94 g/mol
Exact Mass591.99
IUPAC Name2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C26H19Cl3N2O4S2/c1-14-3-7-18(20(29)9-14)24(32)30-31-25(33)23(37-26(31)36)11-15-4-8-21(22(10-15)34-2)35-13-16-5-6-17(27)12-19(16)28/h3-12H,13H2,1-2H3,(H,30,32)/b23-11+
InChIKeyZTMCECBTOUOJDK-FOKLQQMPSA-N
XLogP7.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.94
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 19200887
2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3722613
2-chloro-N-[(5E)-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126169029
2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151657
2-chloro-N-[(5E)-5-[[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200168
2-chloro-N-[(5Z)-5-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200149
2-[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2852831
4-chloro-N-[(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 19200542
2-chloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1240195
N-[(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-chloro-4-methylbenzamide
CID 126168381
2-chloro-N-[(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126156220
(5Z)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650380

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide (CID 126153797) is 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
The InChIKey is ZTMCECBTOUOJDK-FOKLQQMPSA-N. The full InChI is InChI=1S/C26H19Cl3N2O4S2/c1-14-3-7-18(20(29)9-14)24(32)30-31-25(33)23(37-26(31)36)11-15-4-8-21(22(10-15)34-2)35-13-16-5-6-17(27)12-19(16)28/h3-12H,13H2,1-2H3,(H,30,32)/b23-11+.
What are the key properties of 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide?
2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide has a molecular weight of 593.94 g/mol, XLogP of 7.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5E)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide is sourced from PubChem (CID 126153797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).