propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C14H14N2O3S2 — CID 1401483

IUPACpropan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)C(=Cc2ccccn2)SC1=S
InChIInChI=1S/C14H14N2O3S2/c1-9(2)19-12(17)8-16-13(18)11(21-14(16)20)7-10-5-3-4-6-15-10/h3-7,9H,8H2,1-2H3
InChIKeyCTQWEYZDRYYXIZ-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.23
Rot. Bonds4

About propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 1401483) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
PubChem CID1401483
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namepropan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)C(=Cc2ccccn2)SC1=S
InChIInChI=1S/C14H14N2O3S2/c1-9(2)19-12(17)8-16-13(18)11(21-14(16)20)7-10-5-3-4-6-15-10/h3-7,9H,8H2,1-2H3
InChIKeyCTQWEYZDRYYXIZ-UHFFFAOYSA-N
XLogP2.23
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1367749
propan-2-yl 6-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 5190824
methyl 3-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19166557
ethyl 6-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196030
3-[(5E)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 6973580
2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
CID 4515299
(5E)-3-butyl-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17471045
3-methyl-2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3847095
propan-2-yl 2-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 73462808
methyl 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197767
ethyl 2-[4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1401626
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 1401483) is propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)C(=Cc2ccccn2)SC1=S.
What is the InChIKey of propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
The InChIKey is CTQWEYZDRYYXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-9(2)19-12(17)8-16-13(18)11(21-14(16)20)7-10-5-3-4-6-15-10/h3-7,9H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 322.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 1401483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).