6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid

C19H18N4O6S — CID 142748593

IUPAC6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O
InChIInChI=1S/C19H18N4O6S/c24-17(25)4-2-1-3-10-21-18(26)16(30-19(21)27)12-13-9-11-22(20-13)14-5-7-15(8-6-14)23(28)29/h5-9,11-12H,1-4,10H2,(H,24,25)/b16-12-
InChIKeyBPMDACADYTYWSS-VBKFSLOCSA-N
MW430.44 g/mol
LogP3.46
Rot. Bonds9

About 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid

6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 142748593) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
PubChem CID142748593
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Name6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O
InChIInChI=1S/C19H18N4O6S/c24-17(25)4-2-1-3-10-21-18(26)16(30-19(21)27)12-13-9-11-22(20-13)14-5-7-15(8-6-14)23(28)29/h5-9,11-12H,1-4,10H2,(H,24,25)/b16-12-
InChIKeyBPMDACADYTYWSS-VBKFSLOCSA-N
XLogP3.46
TPSA135.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 142748580
N-(2-morpholin-4-ylethyl)-5-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]pentanamide
CID 142748583
6-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6196345
(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-3-piperidin-4-yl-1,3-thiazolidine-2,4-dione
CID 142748550
(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142748622
6-[5-[3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 57368014
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
7-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]heptanoic acid
CID 175559743
6-[5-[(2-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3363564
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465

Frequently Asked Questions

What is the IUPAC name of 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?
The IUPAC name of 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid (CID 142748593) is 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid.
What is the SMILES notation for 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?
The canonical SMILES for 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)S/C(=C\c2ccn(-c3ccc([N+](=O)[O-])cc3)n2)C1=O.
What is the InChIKey of 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?
The InChIKey is BPMDACADYTYWSS-VBKFSLOCSA-N. The full InChI is InChI=1S/C19H18N4O6S/c24-17(25)4-2-1-3-10-21-18(26)16(30-19(21)27)12-13-9-11-22(20-13)14-5-7-15(8-6-14)23(28)29/h5-9,11-12H,1-4,10H2,(H,24,25)/b16-12-.
What are the key properties of 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?
6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 430.44 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 142748593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).