methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C20H17NO4S2 — CID 18841263

IUPACmethyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)/C(=C(\C)c2cccc(OC)c2)SC1=S
InChIInChI=1S/C20H17NO4S2/c1-12(13-7-6-8-14(11-13)24-2)17-18(22)21(20(26)27-17)16-10-5-4-9-15(16)19(23)25-3/h4-11H,1-3H3/b17-12-
InChIKeyKQGKGIVFWNGBFQ-ATVHPVEESA-N
MW399.49 g/mol
LogP4.28
Rot. Bonds4

About methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 18841263) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID18841263
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Namemethyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccccc1N1C(=O)/C(=C(\C)c2cccc(OC)c2)SC1=S
InChIInChI=1S/C20H17NO4S2/c1-12(13-7-6-8-14(11-13)24-2)17-18(22)21(20(26)27-17)16-10-5-4-9-15(16)19(23)25-3/h4-11H,1-3H3/b17-12-
InChIKeyKQGKGIVFWNGBFQ-ATVHPVEESA-N
XLogP4.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 18841263) is methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is COC(=O)c1ccccc1N1C(=O)/C(=C(\C)c2cccc(OC)c2)SC1=S.
What is the InChIKey of methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is KQGKGIVFWNGBFQ-ATVHPVEESA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-12(13-7-6-8-14(11-13)24-2)17-18(22)21(20(26)27-17)16-10-5-4-9-15(16)19(23)25-3/h4-11H,1-3H3/b17-12-.
What are the key properties of methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 399.49 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-5-[1-(3-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 18841263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).