methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate

C19H18N2O4S2 — CID 2185984

IUPACmethyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C19H18N2O4S2/c1-3-25-14-8-6-13(7-9-14)21-18(23)16(11-15-5-4-10-27-15)20(19(21)26)12-17(22)24-2/h4-11H,3,12H2,1-2H3/b16-11-
InChIKeyBZEBXZWMFQHJQD-WJDWOHSUSA-N
MW402.50 g/mol
LogP3.29
Rot. Bonds6

About methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate

methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate (PubChem CID 2185984) has the molecular formula C19H18N2O4S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
PubChem CID2185984
Molecular FormulaC19H18N2O4S2
Molecular Weight402.50 g/mol
Exact Mass402.07
IUPAC Namemethyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1
InChIInChI=1S/C19H18N2O4S2/c1-3-25-14-8-6-13(7-9-14)21-18(23)16(11-15-5-4-10-27-15)20(19(21)26)12-17(22)24-2/h4-11H,3,12H2,1-2H3/b16-11-
InChIKeyBZEBXZWMFQHJQD-WJDWOHSUSA-N
XLogP3.29
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate (CID 2185984) is methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate is CCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(CC(=O)OC)C2=S)cc1.
What is the InChIKey of methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The InChIKey is BZEBXZWMFQHJQD-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N2O4S2/c1-3-25-14-8-6-13(7-9-14)21-18(23)16(11-15-5-4-10-27-15)20(19(21)26)12-17(22)24-2/h4-11H,3,12H2,1-2H3/b16-11-.
What are the key properties of methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate has a molecular weight of 402.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5Z)-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate is sourced from PubChem (CID 2185984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).