3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

C12H12N2O2S — CID 1209892

IUPAC3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)SC(=Cc2cccnc2)C1=O
InChIInChI=1S/C12H12N2O2S/c1-8(2)14-11(15)10(17-12(14)16)6-9-4-3-5-13-7-9/h3-8H,1-2H3
InChIKeyDHFMUPUAHPHNRG-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.53
Rot. Bonds2

About 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 1209892) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID1209892
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)SC(=Cc2cccnc2)C1=O
InChIInChI=1S/C12H12N2O2S/c1-8(2)14-11(15)10(17-12(14)16)6-9-4-3-5-13-7-9/h3-8H,1-2H3
InChIKeyDHFMUPUAHPHNRG-UHFFFAOYSA-N
XLogP2.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 117060495
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800
(5E)-5-[(3-fluorophenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 7326477
3-phenyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1350695
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 6068547
(5Z)-3-propan-2-yl-5-(thiophen-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 21214472
(5Z)-3-(2-methoxyphenyl)-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18837247
(5Z)-3-amino-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409494
2-imino-3-methyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 1359950
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
(2R)-2-[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7707744
3-pyridin-3-yl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3334762

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 1209892) is 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)SC(=Cc2cccnc2)C1=O.
What is the InChIKey of 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is DHFMUPUAHPHNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(2)14-11(15)10(17-12(14)16)6-9-4-3-5-13-7-9/h3-8H,1-2H3.
What are the key properties of 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 248.31 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1209892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).