(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C16H9N3O4S2 — CID 21160233

IUPAC(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1C(=O)c1cccnc1
InChIInChI=1S/C16H9N3O4S2/c20-14(11-4-2-6-17-9-11)18-15(21)13(25-16(18)24)8-10-3-1-5-12(7-10)19(22)23/h1-9H/b13-8-
InChIKeyVJLWKCORZRXHHC-JYRVWZFOSA-N
MW371.40 g/mol
LogP3.03
Rot. Bonds3

About (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 21160233) has the molecular formula C16H9N3O4S2 and a molecular weight of 371.40 g/mol. Its IUPAC name is (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID21160233
Molecular FormulaC16H9N3O4S2
Molecular Weight371.40 g/mol
Exact Mass371.00
IUPAC Name(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1C(=O)c1cccnc1
InChIInChI=1S/C16H9N3O4S2/c20-14(11-4-2-6-17-9-11)18-15(21)13(25-16(18)24)8-10-3-1-5-12(7-10)19(22)23/h1-9H/b13-8-
InChIKeyVJLWKCORZRXHHC-JYRVWZFOSA-N
XLogP3.03
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-nitrobenzoyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 171132407
5-[(4-iodophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 571528
3-(4-acetylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515179
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5169974
(5E)-5-[(3-nitrophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870184
(5Z)-3-ethyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6988233
(5E)-5-[(3-nitrophenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6303359
10-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]decanoic acid
CID 27429283
3-hexyl-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3656001
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
4-amino-2-[(5Z)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-oxobutanoic acid
CID 18841570
(2R)-2-[(5E)-5-[(3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid
CID 2177007

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 21160233) is (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1C(=O)c1cccnc1.
What is the InChIKey of (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VJLWKCORZRXHHC-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H9N3O4S2/c20-14(11-4-2-6-17-9-11)18-15(21)13(25-16(18)24)8-10-3-1-5-12(7-10)19(22)23/h1-9H/b13-8-.
What are the key properties of (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 371.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-nitrophenyl)methylidene]-3-(pyridine-3-carbonyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 21160233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).