methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate

C16H17NO6S — CID 36833881

IUPACmethyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CN2CCSC2=O)c(OC)c1
InChIInChI=1S/C16H17NO6S/c1-21-13-9-11(4-6-14(18)22-2)3-5-12(13)23-15(19)10-17-7-8-24-16(17)20/h3-6,9H,7-8,10H2,1-2H3/b6-4+
InChIKeyBUMNLHKAHXYACW-GQCTYLIASA-N
MW351.38 g/mol
LogP1.96
Rot. Bonds6

About methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate

methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate (PubChem CID 36833881) has the molecular formula C16H17NO6S and a molecular weight of 351.38 g/mol. Its IUPAC name is methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate
PubChem CID36833881
Molecular FormulaC16H17NO6S
Molecular Weight351.38 g/mol
Exact Mass351.08
IUPAC Namemethyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)CN2CCSC2=O)c(OC)c1
InChIInChI=1S/C16H17NO6S/c1-21-13-9-11(4-6-14(18)22-2)3-5-12(13)23-15(19)10-17-7-8-24-16(17)20/h3-6,9H,7-8,10H2,1-2H3/b6-4+
InChIKeyBUMNLHKAHXYACW-GQCTYLIASA-N
XLogP1.96
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 51.96
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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[(2-methylcyclopropanecarbonyl)amino]propanoate
CID 55670786
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2,3-dihydroxypropanoate
CID 67782584
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
methyl (E)-3-[3-methoxy-4-(2-naphthalen-2-ylacetyl)oxyphenyl]prop-2-enoate
CID 36832775
methyl (E)-3-[4-(2-acetamidoethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97034323
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(4-methoxyphenoxy)propanoate
CID 46530364
methyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
CID 162516171
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate (CID 36833881) is methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OC(=O)CN2CCSC2=O)c(OC)c1.
What is the InChIKey of methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate?
The InChIKey is BUMNLHKAHXYACW-GQCTYLIASA-N. The full InChI is InChI=1S/C16H17NO6S/c1-21-13-9-11(4-6-14(18)22-2)3-5-12(13)23-15(19)10-17-7-8-24-16(17)20/h3-6,9H,7-8,10H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate?
methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate has a molecular weight of 351.38 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-methoxy-4-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyphenyl]prop-2-enoate is sourced from PubChem (CID 36833881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).