3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one

C16H9N3OS4 — CID 72686302

IUPAC3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2csc(-c3cccs3)n2)SC(=S)N1c1cccnc1
InChIInChI=1S/C16H9N3OS4/c20-15-13(24-16(21)19(15)11-3-1-5-17-8-11)7-10-9-23-14(18-10)12-4-2-6-22-12/h1-9H
InChIKeyBRYRSMWIFWBDNW-UHFFFAOYSA-N
MW387.54 g/mol
LogP4.67
Rot. Bonds3

About 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one

3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 72686302) has the molecular formula C16H9N3OS4 and a molecular weight of 387.54 g/mol. Its IUPAC name is 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID72686302
Molecular FormulaC16H9N3OS4
Molecular Weight387.54 g/mol
Exact Mass386.96
IUPAC Name3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2csc(-c3cccs3)n2)SC(=S)N1c1cccnc1
InChIInChI=1S/C16H9N3OS4/c20-15-13(24-16(21)19(15)11-3-1-5-17-8-11)7-10-9-23-14(18-10)12-4-2-6-22-12/h1-9H
InChIKeyBRYRSMWIFWBDNW-UHFFFAOYSA-N
XLogP4.67
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.54
LogP ≤ 54.67
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one (CID 72686302) is 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2csc(-c3cccs3)n2)SC(=S)N1c1cccnc1.
What is the InChIKey of 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BRYRSMWIFWBDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N3OS4/c20-15-13(24-16(21)19(15)11-3-1-5-17-8-11)7-10-9-23-14(18-10)12-4-2-6-22-12/h1-9H.
What are the key properties of 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one?
3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 387.54 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-2-sulfanylidene-5-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 72686302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).