3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one

C21H17N5O4S — CID 3885837

IUPAC3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESO=C1C(Cc2cccc([N+](=O)[O-])c2)SC(=NN=Cc2ccncc2)N1Cc1ccco1
InChIInChI=1S/C21H17N5O4S/c27-20-19(12-16-3-1-4-17(11-16)26(28)29)31-21(25(20)14-18-5-2-10-30-18)24-23-13-15-6-8-22-9-7-15/h1-11,13,19H,12,14H2
InChIKeyOTQXZBYEFUKSSQ-UHFFFAOYSA-N
MW435.47 g/mol
LogP3.66
Rot. Bonds7

About 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one

3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one (PubChem CID 3885837) has the molecular formula C21H17N5O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
PubChem CID3885837
Molecular FormulaC21H17N5O4S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one
SMILESO=C1C(Cc2cccc([N+](=O)[O-])c2)SC(=NN=Cc2ccncc2)N1Cc1ccco1
InChIInChI=1S/C21H17N5O4S/c27-20-19(12-16-3-1-4-17(11-16)26(28)29)31-21(25(20)14-18-5-2-10-30-18)24-23-13-15-6-8-22-9-7-15/h1-11,13,19H,12,14H2
InChIKeyOTQXZBYEFUKSSQ-UHFFFAOYSA-N
XLogP3.66
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one (CID 3885837) is 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one is O=C1C(Cc2cccc([N+](=O)[O-])c2)SC(=NN=Cc2ccncc2)N1Cc1ccco1.
What is the InChIKey of 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
The InChIKey is OTQXZBYEFUKSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O4S/c27-20-19(12-16-3-1-4-17(11-16)26(28)29)31-21(25(20)14-18-5-2-10-30-18)24-23-13-15-6-8-22-9-7-15/h1-11,13,19H,12,14H2.
What are the key properties of 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one?
3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one has a molecular weight of 435.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethyl)-5-[(3-nitrophenyl)methyl]-2-(pyridin-4-ylmethylidenehydrazinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3885837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).