methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

C18H21NO4S2 — CID 19195991

IUPACmethyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCOC(=O)CCCCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S
InChIInChI=1S/C18H21NO4S2/c1-22-14-9-6-5-8-13(14)12-15-17(21)19(18(24)25-15)11-7-3-4-10-16(20)23-2/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/b15-12+
InChIKeyILPSMOHAOWVCQA-NTCAYCPXSA-N
MW379.50 g/mol
LogP3.63
Rot. Bonds8

About methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate

methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (PubChem CID 19195991) has the molecular formula C18H21NO4S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
PubChem CID19195991
Molecular FormulaC18H21NO4S2
Molecular Weight379.50 g/mol
Exact Mass379.09
IUPAC Namemethyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
SMILESCOC(=O)CCCCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S
InChIInChI=1S/C18H21NO4S2/c1-22-14-9-6-5-8-13(14)12-15-17(21)19(18(24)25-15)11-7-3-4-10-16(20)23-2/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/b15-12+
InChIKeyILPSMOHAOWVCQA-NTCAYCPXSA-N
XLogP3.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182660
2-[6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]acetic acid
CID 16631060
N-benzyl-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16631241
(5Z)-5-[(2-methoxyphenyl)methylidene]-3-pentyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513237
N-(4-hydroxyphenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630906
N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 16630796
methyl 6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanoate
CID 2851280
2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
CID 16630453
methyl 4-[(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 19182670
ethyl 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2250537
ethyl 3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 2852822
N-(2-methoxyphenyl)-3-[5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757799

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The IUPAC name of methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate (CID 19195991) is methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate.
What is the SMILES notation for methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The canonical SMILES for methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is COC(=O)CCCCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S.
What is the InChIKey of methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
The InChIKey is ILPSMOHAOWVCQA-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H21NO4S2/c1-22-14-9-6-5-8-13(14)12-15-17(21)19(18(24)25-15)11-7-3-4-10-16(20)23-2/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3/b15-12+.
What are the key properties of methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate?
methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate has a molecular weight of 379.50 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(5E)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate is sourced from PubChem (CID 19195991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).