ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

C27H21Cl2N3O5S — CID 16633464

IUPACethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H21Cl2N3O5S/c1-2-36-26(35)16-3-10-21(11-4-16)32-25(34)23(38-27(32)30)14-17-13-19(29)7-12-22(17)37-15-24(33)31-20-8-5-18(28)6-9-20/h3-14,30H,2,15H2,1H3,(H,31,33)/b23-14-,30-27-
InChIKeyNFTCNOJGFKPWCM-XRRXZQNGSA-N
MW570.45 g/mol
LogP6.24
Rot. Bonds8

About ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate

ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (PubChem CID 16633464) has the molecular formula C27H21Cl2N3O5S and a molecular weight of 570.45 g/mol. Its IUPAC name is ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
PubChem CID16633464
Molecular FormulaC27H21Cl2N3O5S
Molecular Weight570.45 g/mol
Exact Mass569.06
IUPAC Nameethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
SMILES[H]/N=C1\S/C(=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C27H21Cl2N3O5S/c1-2-36-26(35)16-3-10-21(11-4-16)32-25(34)23(38-27(32)30)14-17-13-19(29)7-12-22(17)37-15-24(33)31-20-8-5-18(28)6-9-20/h3-14,30H,2,15H2,1H3,(H,31,33)/b23-14-,30-27-
InChIKeyNFTCNOJGFKPWCM-XRRXZQNGSA-N
XLogP6.24
TPSA108.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate with MolForge

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Related Compounds

2-[4-chloro-2-[(Z)-[3-(4-fluorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633371
2-[4-chloro-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633143
ethyl 4-[(5Z)-2-imino-5-[[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633462
2-[4-chloro-2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16633421
2-[2-[(Z)-[3-(3,4-dichlorophenyl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16633642
N-(4-fluorophenyl)-2-[2-[(Z)-[2-imino-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 16633187
2-[2-[(Z)-[2-imino-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 16633416
ethyl 4-[2-imino-4-oxo-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzoate
CID 1227090
2-[4-bromo-2-[(Z)-[2-imino-4-oxo-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 16633599
ethyl 4-[(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633446
ethyl 4-[(5Z)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate
CID 16633457
2-[4-bromo-2-[(Z)-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 16633147

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate (CID 16633464) is ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is [H]/N=C1\S/C(=C\c2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)cc2)C(=O)N1c1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is NFTCNOJGFKPWCM-XRRXZQNGSA-N. The full InChI is InChI=1S/C27H21Cl2N3O5S/c1-2-36-26(35)16-3-10-21(11-4-16)32-25(34)23(38-27(32)30)14-17-13-19(29)7-12-22(17)37-15-24(33)31-20-8-5-18(28)6-9-20/h3-14,30H,2,15H2,1H3,(H,31,33)/b23-14-,30-27-.
What are the key properties of ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate?
ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 570.45 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5Z)-5-[[5-chloro-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]methylidene]-2-imino-4-oxo-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 16633464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).