ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate

C16H16N2O4S2 — CID 3379302

IUPACethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)cc2)S1
InChIInChI=1S/C16H16N2O4S2/c1-3-22-13(19)9-23-16-12(8-17)14(20)18-15(24-16)10-4-6-11(21-2)7-5-10/h4-7,15H,3,9H2,1-2H3,(H,18,20)
InChIKeyWOFOIZGCAFPWJD-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.59
Rot. Bonds6

About ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate

ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate (PubChem CID 3379302) has the molecular formula C16H16N2O4S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate
PubChem CID3379302
Molecular FormulaC16H16N2O4S2
Molecular Weight364.45 g/mol
Exact Mass364.06
IUPAC Nameethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate
SMILESCCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)cc2)S1
InChIInChI=1S/C16H16N2O4S2/c1-3-22-13(19)9-23-16-12(8-17)14(20)18-15(24-16)10-4-6-11(21-2)7-5-10/h4-7,15H,3,9H2,1-2H3,(H,18,20)
InChIKeyWOFOIZGCAFPWJD-UHFFFAOYSA-N
XLogP2.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate with MolForge

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Related Compounds

ethyl 2-(4-methoxyphenyl)sulfanylacetate
CID 1482371
ethyl 2-[[3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]acetate
CID 661554
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
ethyl 2-(4-methoxybenzoyl)sulfanylacetate
CID 175225578
ethyl 2-[[5-(4-methoxyphenyl)-4-[(1S,2R)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 8014340
ethyl 2-[[cyano-(4-methoxyphenyl)methyl]amino]acetate
CID 91664091
ethyl 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylacetate
CID 126389744
ethyl 2-[[5-cyano-4-[4-(difluoromethoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetate
CID 3142251
ethyl 2-[(3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
CID 5058723
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
ethyl (2S,7S)-5-amino-6-cyano-2-(2-methoxy-2-oxoethyl)-7-(4-methoxyphenyl)-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-8-carboxylate
CID 2720439
ethyl 2-[4-(2-ethoxy-2-oxoethyl)-3a,6a-bis(4-methoxyphenyl)-2,5-dioxo-1,6-dihydroimidazo[4,5-d]imidazol-3-yl]acetate
CID 101206262

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate (CID 3379302) is ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate is CCOC(=O)CSC1=C(C#N)C(=O)NC(c2ccc(OC)cc2)S1.
What is the InChIKey of ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate?
The InChIKey is WOFOIZGCAFPWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S2/c1-3-22-13(19)9-23-16-12(8-17)14(20)18-15(24-16)10-4-6-11(21-2)7-5-10/h4-7,15H,3,9H2,1-2H3,(H,18,20).
What are the key properties of ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate?
ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate has a molecular weight of 364.45 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-cyano-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,3-thiazin-6-yl]sulfanyl]acetate is sourced from PubChem (CID 3379302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).