methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate

C18H21NO6S — CID 67703059

IUPACmethyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCS/C(=C/c2cc(C)c(OC(C)=O)c(OC)c2)C1=O
InChIInChI=1S/C18H21NO6S/c1-11-7-13(8-14(23-3)17(11)25-12(2)20)9-15-18(22)19(5-6-26-15)10-16(21)24-4/h7-9H,5-6,10H2,1-4H3/b15-9+
InChIKeyMIAIGCJFRZRDCF-OQLLNIDSSA-N
MW379.43 g/mol
LogP2.02
Rot. Bonds5

About methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate

methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate (PubChem CID 67703059) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate
PubChem CID67703059
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Namemethyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate
SMILESCOC(=O)CN1CCS/C(=C/c2cc(C)c(OC(C)=O)c(OC)c2)C1=O
InChIInChI=1S/C18H21NO6S/c1-11-7-13(8-14(23-3)17(11)25-12(2)20)9-15-18(22)19(5-6-26-15)10-16(21)24-4/h7-9H,5-6,10H2,1-4H3/b15-9+
InChIKeyMIAIGCJFRZRDCF-OQLLNIDSSA-N
XLogP2.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[4-acetyloxy-3,5-di(propan-2-yl)phenyl]methylidene]-3-oxothiomorpholin-4-yl]acetate
CID 54152613
[4-[(Z)-[4-(cyanomethyl)-3-oxo-1,4-thiazin-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
CID 19423092
[4-[[4-(cyanomethyl)-4-oxidothiomorpholin-4-ium-2-ylidene]methyl]-2-methoxy-6-methylphenyl] acetate
CID 173324917
[2-tert-butyl-6-[(dimethylamino)methyl]-4-[[4-(methoxymethyl)-3-oxothiomorpholin-2-ylidene]methyl]phenyl] acetate
CID 57067153
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731
(2E)-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-4-ethylthiomorpholin-3-one
CID 19610341
methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate
CID 36833881
methyl 2-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 1317998
methyl 2-[5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2929180
methyl 2-[(2Z)-2-[(4-acetyloxy-3,5-ditert-butylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]acetate
CID 70270380
2-[(2Z)-2-[(3-tert-butyl-4-hydroxyphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetic acid
CID 19423065
[2,6-dimethoxy-4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl] acetate
CID 1026998

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate?
The IUPAC name of methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate (CID 67703059) is methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate.
What is the SMILES notation for methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate?
The canonical SMILES for methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate is COC(=O)CN1CCS/C(=C/c2cc(C)c(OC(C)=O)c(OC)c2)C1=O.
What is the InChIKey of methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate?
The InChIKey is MIAIGCJFRZRDCF-OQLLNIDSSA-N. The full InChI is InChI=1S/C18H21NO6S/c1-11-7-13(8-14(23-3)17(11)25-12(2)20)9-15-18(22)19(5-6-26-15)10-16(21)24-4/h7-9H,5-6,10H2,1-4H3/b15-9+.
What are the key properties of methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate?
methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate has a molecular weight of 379.43 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2E)-2-[(4-acetyloxy-3-methoxy-5-methylphenyl)methylidene]-3-oxothiomorpholin-4-yl]acetate is sourced from PubChem (CID 67703059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).