2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C11H8N2O3S2 — CID 1201309

IUPAC2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIInChI=1S/C11H8N2O3S2/c14-9(15)6-13-10(16)8(18-11(13)17)5-7-3-1-2-4-12-7/h1-5H,6H2,(H,14,15)/b8-5-
InChIKeyPXYWYJUEIRDSPY-YVMONPNESA-N
MW280.33 g/mol
LogP1.37
Rot. Bonds3

About 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 1201309) has the molecular formula C11H8N2O3S2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID1201309
Molecular FormulaC11H8N2O3S2
Molecular Weight280.33 g/mol
Exact Mass280.00
IUPAC Name2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESO=C(O)CN1C(=O)/C(=C/c2ccccn2)SC1=S
InChIInChI=1S/C11H8N2O3S2/c14-9(15)6-13-10(16)8(18-11(13)17)5-7-3-1-2-4-12-7/h1-5H,6H2,(H,14,15)/b8-5-
InChIKeyPXYWYJUEIRDSPY-YVMONPNESA-N
XLogP1.37
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 1201309) is 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is O=C(O)CN1C(=O)/C(=C/c2ccccn2)SC1=S.
What is the InChIKey of 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is PXYWYJUEIRDSPY-YVMONPNESA-N. The full InChI is InChI=1S/C11H8N2O3S2/c14-9(15)6-13-10(16)8(18-11(13)17)5-7-3-1-2-4-12-7/h1-5H,6H2,(H,14,15)/b8-5-.
What are the key properties of 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 280.33 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 1201309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).