propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

C13H13NO4S2 — CID 5455294

IUPACpropan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C13H13NO4S2/c1-8(2)18-11(15)7-14-12(16)10(20-13(14)17)6-9-4-3-5-19-9/h3-6,8H,7H2,1-2H3/b10-6+
InChIKeyJFVFJEFRWCBGGX-UXBLZVDNSA-N
MW311.38 g/mol
LogP2.74
Rot. Bonds4

About propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate

propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (PubChem CID 5455294) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
PubChem CID5455294
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namepropan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)OC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C13H13NO4S2/c1-8(2)18-11(15)7-14-12(16)10(20-13(14)17)6-9-4-3-5-19-9/h3-6,8H,7H2,1-2H3/b10-6+
InChIKeyJFVFJEFRWCBGGX-UXBLZVDNSA-N
XLogP2.74
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (CID 5455294) is propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is CC(C)OC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O.
What is the InChIKey of propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The InChIKey is JFVFJEFRWCBGGX-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-8(2)18-11(15)7-14-12(16)10(20-13(14)17)6-9-4-3-5-19-9/h3-6,8H,7H2,1-2H3/b10-6+.
What are the key properties of propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
propan-2-yl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 2.74, 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-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 5455294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).