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

C14H15NO4S2 — CID 6490499

IUPACtert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C14H15NO4S2/c1-14(2,3)19-11(16)8-15-12(17)10(21-13(15)18)7-9-5-4-6-20-9/h4-7H,8H2,1-3H3/b10-7+
InChIKeyUNXBPFQOJZDEMZ-JXMROGBWSA-N
MW325.41 g/mol
LogP3.13
Rot. Bonds3

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

tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (PubChem CID 6490499) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
PubChem CID6490499
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Nametert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate
SMILESCC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O
InChIInChI=1S/C14H15NO4S2/c1-14(2,3)19-11(16)8-15-12(17)10(21-13(15)18)7-9-5-4-6-20-9/h4-7H,8H2,1-3H3/b10-7+
InChIKeyUNXBPFQOJZDEMZ-JXMROGBWSA-N
XLogP3.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.13
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 tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate (CID 6490499) is tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is CC(C)(C)OC(=O)CN1C(=O)S/C(=C/c2cccs2)C1=O.
What is the InChIKey of tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
The InChIKey is UNXBPFQOJZDEMZ-JXMROGBWSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-14(2,3)19-11(16)8-15-12(17)10(21-13(15)18)7-9-5-4-6-20-9/h4-7H,8H2,1-3H3/b10-7+.
What are the key properties of tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate?
tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate has a molecular weight of 325.41 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(5E)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 6490499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).