[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate

C17H16N2O4S — CID 19423092

IUPAC[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
SMILESCOc1cc(/C=C2\SC=CN(CC#N)C2=O)cc(C)c1OC(C)=O
InChIInChI=1S/C17H16N2O4S/c1-11-8-13(9-14(22-3)16(11)23-12(2)20)10-15-17(21)19(5-4-18)6-7-24-15/h6-10H,5H2,1-3H3/b15-10-
InChIKeySRNQEOGVAYIPDY-GDNBJRDFSA-N
MW344.39 g/mol
LogP2.84
Rot. Bonds4

About [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate

[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate (PubChem CID 19423092) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate.

Molecular Properties

Compound Name[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
PubChem CID19423092
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Name[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
SMILESCOc1cc(/C=C2\SC=CN(CC#N)C2=O)cc(C)c1OC(C)=O
InChIInChI=1S/C17H16N2O4S/c1-11-8-13(9-14(22-3)16(11)23-12(2)20)10-15-17(21)19(5-4-18)6-7-24-15/h6-10H,5H2,1-3H3/b15-10-
InChIKeySRNQEOGVAYIPDY-GDNBJRDFSA-N
XLogP2.84
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate
CID 67703059
[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
CID 173324917
(2-acetyloxy-5-formyl-3-methylphenyl) acetate
CID 57482558
[4-[(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]-2,6-dimethoxyphenyl] acetate
CID 1239096
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998
[2,6-dimethoxy-4-[(Z)-(5-methyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]phenyl] acetate
CID 5291923
[2-bromo-4-[(Z)-[3-(3,4-dimethylphenyl)-2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] acetate
CID 18531322
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
CID 54433264
[2,6-dimethoxy-4-[(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 813224
(5Z)-3-(hydroxymethyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1240601
[5-(cyanomethyl)-2-methoxyphenyl] acetate
CID 11052761
3-(3,4-diacetyloxy-5-methylphenyl)prop-2-enoic acid
CID 70198123

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
The IUPAC name of [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate (CID 19423092) is [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate.
What is the SMILES notation for [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
The canonical SMILES for [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate is COc1cc(/C=C2\SC=CN(CC#N)C2=O)cc(C)c1OC(C)=O.
What is the InChIKey of [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
The InChIKey is SRNQEOGVAYIPDY-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-11-8-13(9-14(22-3)16(11)23-12(2)20)10-15-17(21)19(5-4-18)6-7-24-15/h6-10H,5H2,1-3H3/b15-10-.
What are the key properties of [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate?
[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate has a molecular weight of 344.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate is sourced from PubChem (CID 19423092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).