5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C19H14N6O3S2 — CID 4709727

IUPAC5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cn[nH]c2-c2cccc([N+](=O)[O-])c2)SC1=Nc1nccs1
InChIInChI=1S/C19H14N6O3S2/c1-2-7-24-17(26)15(30-19(24)22-18-20-6-8-29-18)10-13-11-21-23-16(13)12-4-3-5-14(9-12)25(27)28/h2-6,8-11H,1,7H2,(H,21,23)
InChIKeyUNAGGIWCHMJCCK-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.23
Rot. Bonds6

About 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 4709727) has the molecular formula C19H14N6O3S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
PubChem CID4709727
Molecular FormulaC19H14N6O3S2
Molecular Weight438.49 g/mol
Exact Mass438.06
IUPAC Name5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)C(=Cc2cn[nH]c2-c2cccc([N+](=O)[O-])c2)SC1=Nc1nccs1
InChIInChI=1S/C19H14N6O3S2/c1-2-7-24-17(26)15(30-19(24)22-18-20-6-8-29-18)10-13-11-21-23-16(13)12-4-3-5-14(9-12)25(27)28/h2-6,8-11H,1,7H2,(H,21,23)
InChIKeyUNAGGIWCHMJCCK-UHFFFAOYSA-N
XLogP4.23
TPSA117.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

(5Z)-2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18807143
2-(4-methylphenyl)imino-5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 4709728
(2E,5Z)-3-prop-2-enyl-5-(quinoxalin-5-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 91901798
5-[(5-phenylfuran-2-yl)methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4709912
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 4710096
(2Z,5Z)-3-prop-2-enyl-5-(quinolin-2-ylmethylidene)-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
CID 50739921
2-(1,3-benzothiazol-2-ylimino)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 4710060
(2E,5E)-2-[(6-methyl-2-pyridinyl)imino]-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842884
(2E,5Z)-5-[(2-nitrophenyl)methylidene]-2-[(4-phenyl-1,3-thiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845479
(2E,5Z)-2-[(6-methyl-2-pyridinyl)imino]-5-[(3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18842925
2-[4-[[4-oxo-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 4134837
(5Z)-2-(4-ethoxyphenyl)imino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18807253

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 4709727) is 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=Cc2cn[nH]c2-c2cccc([N+](=O)[O-])c2)SC1=Nc1nccs1.
What is the InChIKey of 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
The InChIKey is UNAGGIWCHMJCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N6O3S2/c1-2-7-24-17(26)15(30-19(24)22-18-20-6-8-29-18)10-13-11-21-23-16(13)12-4-3-5-14(9-12)25(27)28/h2-6,8-11H,1,7H2,(H,21,23).
What are the key properties of 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?
5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 438.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene]-3-prop-2-enyl-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4709727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).