(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H15N3O5S — CID 142748622

IUPAC(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)N1CCCO
InChIInChI=1S/C18H15N3O5S/c22-10-2-9-20-17(23)16(27-18(20)24)11-13-3-1-4-15(19-13)12-5-7-14(8-6-12)21(25)26/h1,3-8,11,22H,2,9-10H2/b16-11-
InChIKeyDHFKCRHLTOOKCQ-WJDWOHSUSA-N
MW385.40 g/mol
LogP3.08
Rot. Bonds6

About (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 142748622) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID142748622
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)N1CCCO
InChIInChI=1S/C18H15N3O5S/c22-10-2-9-20-17(23)16(27-18(20)24)11-13-3-1-4-15(19-13)12-5-7-14(8-6-12)21(25)26/h1,3-8,11,22H,2,9-10H2/b16-11-
InChIKeyDHFKCRHLTOOKCQ-WJDWOHSUSA-N
XLogP3.08
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

6-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
CID 142748593
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126102943
(5Z)-3-(2-hydroxyethyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409386
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667200
6-[(5Z)-5-[[6-(4-amino-3-fluorophenyl)-2-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644404
5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 74079361
6-[(5Z)-4-oxo-5-[(6-pyridin-3-yl-2-pyridinyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642512
2,2-dimethyl-N-[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
CID 2514092
N-ethyl-3-[(5Z)-5-[[1-(4-nitrophenyl)pyrazol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 142748580
2-[[2-[(5Z)-5-[(4-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16797909
N-(2,6-dimethylphenyl)-2-[(5E)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126161256
(5Z)-3-butyl-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18838825

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 142748622) is (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(-c3ccc([N+](=O)[O-])cc3)n2)C(=O)N1CCCO.
What is the InChIKey of (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DHFKCRHLTOOKCQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H15N3O5S/c22-10-2-9-20-17(23)16(27-18(20)24)11-13-3-1-4-15(19-13)12-5-7-14(8-6-12)21(25)26/h1,3-8,11,22H,2,9-10H2/b16-11-.
What are the key properties of (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 385.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-hydroxypropyl)-5-[[6-(4-nitrophenyl)-2-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 142748622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).