methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C17H18BrNO5S2 — CID 19198590

IUPACmethyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCOc1c(Br)cc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)cc1OC
InChIInChI=1S/C17H18BrNO5S2/c1-4-24-15-11(18)7-10(8-12(15)22-2)9-13-16(21)19(17(25)26-13)6-5-14(20)23-3/h7-9H,4-6H2,1-3H3/b13-9-
InChIKeyDNNNBEZDUSFTCR-LCYFTJDESA-N
MW460.37 g/mol
LogP3.62
Rot. Bonds7

About methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198590) has the molecular formula C17H18BrNO5S2 and a molecular weight of 460.37 g/mol. Its IUPAC name is methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID19198590
Molecular FormulaC17H18BrNO5S2
Molecular Weight460.37 g/mol
Exact Mass458.98
IUPAC Namemethyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCCOc1c(Br)cc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)cc1OC
InChIInChI=1S/C17H18BrNO5S2/c1-4-24-15-11(18)7-10(8-12(15)22-2)9-13-16(21)19(17(25)26-13)6-5-14(20)23-3/h7-9H,4-6H2,1-3H3/b13-9-
InChIKeyDNNNBEZDUSFTCR-LCYFTJDESA-N
XLogP3.62
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199198
methyl 6-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195902
methyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195890
methyl 3-[5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2789997
propyl 3-[(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 19183166
ethyl 6-[(5Z)-5-[(3-bromo-4-hexoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196104
methyl 6-[(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195905
methyl 4-[(5Z)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199193
2-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6312899
methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199224
propyl 4-[(5Z)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19199541
ethyl 2-[2-bromo-6-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 126351395

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198590) is methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOc1c(Br)cc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)cc1OC.
What is the InChIKey of methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is DNNNBEZDUSFTCR-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18BrNO5S2/c1-4-24-15-11(18)7-10(8-12(15)22-2)9-13-16(21)19(17(25)26-13)6-5-14(20)23-3/h7-9H,4-6H2,1-3H3/b13-9-.
What are the key properties of methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 460.37 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).