3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C21H17N3O5S — CID 18846360

IUPAC3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C21H17N3O5S/c1-2-23-19(25)18(12-6-8-14-7-3-4-11-17(14)24(28)29)30-21(23)22-16-10-5-9-15(13-16)20(26)27/h3-13H,2H2,1H3,(H,26,27)/b8-6+,18-12-,22-21+
InChIKeyGKKGVMNUIISAHJ-OOPIASODSA-N
MW423.45 g/mol
LogP4.47
Rot. Bonds6

About 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846360) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846360
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C21H17N3O5S/c1-2-23-19(25)18(12-6-8-14-7-3-4-11-17(14)24(28)29)30-21(23)22-16-10-5-9-15(13-16)20(26)27/h3-13H,2H2,1H3,(H,26,27)/b8-6+,18-12-,22-21+
InChIKeyGKKGVMNUIISAHJ-OOPIASODSA-N
XLogP4.47
TPSA113.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71819439
(5E)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2257287
3-[[(5Z)-3-ethyl-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846366
3-[[(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 21228244
3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208703
3-[[3-ethyl-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 5189928
3-[[5-[(5-bromo-4-iodofuran-2-yl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772109
3-[[(5Z)-3-ethyl-5-[[2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71818598
methyl 2-[5-[3-(2-nitrophenyl)prop-2-enylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1311888
(2E,5Z)-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845485
3-[[(5Z)-3-ethyl-4-oxo-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846344
4-[(Z)-[2-(3-carboxyphenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenolate
CID 54707002

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846360) is 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is GKKGVMNUIISAHJ-OOPIASODSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-2-23-19(25)18(12-6-8-14-7-3-4-11-17(14)24(28)29)30-21(23)22-16-10-5-9-15(13-16)20(26)27/h3-13H,2H2,1H3,(H,26,27)/b8-6+,18-12-,22-21+.
What are the key properties of 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 423.45 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-3-ethyl-5-[(E)-3-(2-nitrophenyl)prop-2-enylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).