ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

C22H17ClN2O6S — CID 2402111

IUPACethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O6S/c1-2-31-21(27)12-20-24(13-18(26)15-5-7-16(23)8-6-15)22(28)19(32-20)11-14-3-9-17(10-4-14)25(29)30/h3-12H,2,13H2,1H3/b19-11-,20-12+
InChIKeySKPZBYLVUYNSAL-UHWBUFEVSA-N
MW472.91 g/mol
LogP2.53
Rot. Bonds7

About ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate

ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (PubChem CID 2402111) has the molecular formula C22H17ClN2O6S and a molecular weight of 472.91 g/mol. Its IUPAC name is ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
PubChem CID2402111
Molecular FormulaC22H17ClN2O6S
Molecular Weight472.91 g/mol
Exact Mass472.05
IUPAC Nameethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
SMILESCCOC(=O)/C=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H17ClN2O6S/c1-2-31-21(27)12-20-24(13-18(26)15-5-7-16(23)8-6-15)22(28)19(32-20)11-14-3-9-17(10-4-14)25(29)30/h3-12H,2,13H2,1H3/b19-11-,20-12+
InChIKeySKPZBYLVUYNSAL-UHWBUFEVSA-N
XLogP2.53
TPSA108.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.91
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2449468
ethyl (2Z)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetate
CID 8814841
ethyl (2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 2461430
ethyl (2Z)-2-[(5Z)-3-[2-(dimethylamino)-2-oxoethyl]-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-2-ylidene]acetate
CID 2530554
ethyl (2E)-2-[(5E)-3-[2-(diethylamino)-2-oxoethyl]-5-[(4-ethylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 98392094
methyl 4-[[3-(2-anilino-2-oxoethyl)-2-(2-ethoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 3610770
ethyl (2Z)-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-ylidene]acetate
CID 9447830
(2Z)-2-[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-3-phenacyl-1,3-thiazolidin-2-ylidene]acetonitrile
CID 2465949
ethyl (2Z)-2-[(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 7973447
(5E)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126357939
ethyl 2-[3-[2-(aziridin-1-yl)-2-oxoethyl]-5-[[4-(difluoromethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 4838310
ethyl (2Z)-2-[(5E)-3-[(4-fluorophenyl)methyl]-5-[(4-methylsulfanylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 6388835

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate (CID 2402111) is ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is CCOC(=O)/C=c1/s/c(=C\c2ccc([N+](=O)[O-])cc2)c(=O)n1CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
The InChIKey is SKPZBYLVUYNSAL-UHWBUFEVSA-N. The full InChI is InChI=1S/C22H17ClN2O6S/c1-2-31-21(27)12-20-24(13-18(26)15-5-7-16(23)8-6-15)22(28)19(32-20)11-14-3-9-17(10-4-14)25(29)30/h3-12H,2,13H2,1H3/b19-11-,20-12+.
What are the key properties of ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate?
ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate has a molecular weight of 472.91 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate is sourced from PubChem (CID 2402111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).