(5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one

C9H6N2OS2 — CID 17390511

IUPAC(5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1NC(=S)/C(=C/c2cccnc2)S1
InChIInChI=1S/C9H6N2OS2/c12-9-11-8(13)7(14-9)4-6-2-1-3-10-5-6/h1-5H,(H,11,12,13)/b7-4-
InChIKeyHXLZPTSNMQTDAN-DAXSKMNVSA-N
MW222.29 g/mol
LogP2.21
Rot. Bonds1

About (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one

(5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 17390511) has the molecular formula C9H6N2OS2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
PubChem CID17390511
Molecular FormulaC9H6N2OS2
Molecular Weight222.29 g/mol
Exact Mass221.99
IUPAC Name(5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one
SMILESO=C1NC(=S)/C(=C/c2cccnc2)S1
InChIInChI=1S/C9H6N2OS2/c12-9-11-8(13)7(14-9)4-6-2-1-3-10-5-6/h1-5H,(H,11,12,13)/b7-4-
InChIKeyHXLZPTSNMQTDAN-DAXSKMNVSA-N
XLogP2.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

CID 737155
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CID 2723788
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CID 1381461
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CID 5300214
CID 5300214
CID 22392870
CID 22392870
CID 317081
CID 317081
CID 1398761
CID 1398761
CID 1241135
CID 1241135
CID 752648
CID 752648
CID 9566480
CID 9566480
CID 54575751
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CID 135402702
CID 135402702

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one (CID 17390511) is (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one is O=C1NC(=S)/C(=C/c2cccnc2)S1.
What is the InChIKey of (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is HXLZPTSNMQTDAN-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H6N2OS2/c12-9-11-8(13)7(14-9)4-6-2-1-3-10-5-6/h1-5H,(H,11,12,13)/b7-4-.
What are the key properties of (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one?
(5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 222.29 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(pyridin-3-ylmethylidene)-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 17390511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).