4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C23H18N4O5S — CID 126061846

IUPAC4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N4O5S/c1-2-25-21(28)20(33-23(25)24-16-7-5-15(6-8-16)22(29)30)14-19-4-3-13-26(19)17-9-11-18(12-10-17)27(31)32/h3-14H,2H2,1H3,(H,29,30)/b20-14+,24-23-
InChIKeyBYBBHZWZYVEFCY-ZSICUCBDSA-N
MW462.49 g/mol
LogP4.71
Rot. Bonds6

About 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 126061846) has the molecular formula C23H18N4O5S and a molecular weight of 462.49 g/mol. Its IUPAC name is 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID126061846
Molecular FormulaC23H18N4O5S
Molecular Weight462.49 g/mol
Exact Mass462.10
IUPAC Name4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H18N4O5S/c1-2-25-21(28)20(33-23(25)24-16-7-5-15(6-8-16)22(29)30)14-19-4-3-13-26(19)17-9-11-18(12-10-17)27(31)32/h3-14H,2H2,1H3,(H,29,30)/b20-14+,24-23-
InChIKeyBYBBHZWZYVEFCY-ZSICUCBDSA-N
XLogP4.71
TPSA118.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[2-[(Z)-(4-oxo-2-phenylimino-3-propyl-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126232454
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6050819
4-[[5-[[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765768
3-[2-[(Z)-[3-[(4-carboxyphenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 98634099
4-[[(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126062361
methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
ethyl 4-[[3-methyl-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4764937
4-[[5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764932
3-[[(5E)-3-ethyl-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 6208703
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 3805318
6-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6196345

Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 126061846) is 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)/C(=C\c2cccn2-c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is BYBBHZWZYVEFCY-ZSICUCBDSA-N. The full InChI is InChI=1S/C23H18N4O5S/c1-2-25-21(28)20(33-23(25)24-16-7-5-15(6-8-16)22(29)30)14-19-4-3-13-26(19)17-9-11-18(12-10-17)27(31)32/h3-14H,2H2,1H3,(H,29,30)/b20-14+,24-23-.
What are the key properties of 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 462.49 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 126061846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).