ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate

C13H17NO4S2 — CID 10335862

IUPACethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate
SMILESCCOC(=O)/C=C1\CSC2=C(C(=O)OCC)SCCN21
InChIInChI=1S/C13H17NO4S2/c1-3-17-10(15)7-9-8-20-12-11(13(16)18-4-2)19-6-5-14(9)12/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyQPZSXEFPPHBMGE-VQHVLOKHSA-N
MW315.42 g/mol
LogP1.96
Rot. Bonds4

About ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate

ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate (PubChem CID 10335862) has the molecular formula C13H17NO4S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate
PubChem CID10335862
Molecular FormulaC13H17NO4S2
Molecular Weight315.42 g/mol
Exact Mass315.06
IUPAC Nameethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate
SMILESCCOC(=O)/C=C1\CSC2=C(C(=O)OCC)SCCN21
InChIInChI=1S/C13H17NO4S2/c1-3-17-10(15)7-9-8-20-12-11(13(16)18-4-2)19-6-5-14(9)12/h7H,3-6,8H2,1-2H3/b9-7+
InChIKeyQPZSXEFPPHBMGE-VQHVLOKHSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-(thiolan-2-ylidene)acetate
CID 14960020
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-6-methylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819487
propan-2-yl 3-(2-ethoxy-2-oxoethylidene)-5-formylpyrrolo[2,1-b][1,3]thiazole-7-carboxylate
CID 139819427
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234
ethyl (2E)-2-[1-(4-chlorophenyl)pyrrolidin-2-ylidene]acetate
CID 11065361
ethyl 2-[(3-chlorophenyl)methyl]-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate
CID 139915513
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929
diethyl 3-methyl-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyridine-2,8-dicarboxylate
CID 139915584
ethyl (2E)-2-(5-oxo-1-propylpyrrolidin-2-ylidene)acetate
CID 13193714
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101

Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate?
The IUPAC name of ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate (CID 10335862) is ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate.
What is the SMILES notation for ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate?
The canonical SMILES for ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate is CCOC(=O)/C=C1\CSC2=C(C(=O)OCC)SCCN21.
What is the InChIKey of ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate?
The InChIKey is QPZSXEFPPHBMGE-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H17NO4S2/c1-3-17-10(15)7-9-8-20-12-11(13(16)18-4-2)19-6-5-14(9)12/h7H,3-6,8H2,1-2H3/b9-7+.
What are the key properties of ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate?
ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-3-(2-ethoxy-2-oxoethylidene)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,4]thiazine-8-carboxylate is sourced from PubChem (CID 10335862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).