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

C12H12N2O2S — CID 2584870

IUPAC(5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C/c2cccnc2)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/b10-6+
InChIKeyDHFMUPUAHPHNRG-UXBLZVDNSA-N
MW248.31 g/mol
LogP2.53
Rot. Bonds2

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

(5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 2584870) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID2584870
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name(5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCC(C)N1C(=O)S/C(=C/c2cccnc2)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/b10-6+
InChIKeyDHFMUPUAHPHNRG-UXBLZVDNSA-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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Frequently Asked Questions

What is the IUPAC name of (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 2584870) is (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is CC(C)N1C(=O)S/C(=C/c2cccnc2)C1=O.
What is the InChIKey of (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is DHFMUPUAHPHNRG-UXBLZVDNSA-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/b10-6+.
What are the key properties of (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-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 (5E)-3-propan-2-yl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2584870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).