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

C18H16N2O4S2 — CID 2187911

IUPACmethyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C18H16N2O4S2/c1-23-13-7-5-12(6-8-13)20-17(22)15(10-14-4-3-9-26-14)19(18(20)25)11-16(21)24-2/h3-10H,11H2,1-2H3/b15-10-
InChIKeyRYKZVHAUGZBNGK-GDNBJRDFSA-N
MW388.47 g/mol
LogP2.90
Rot. Bonds5

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

methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate (PubChem CID 2187911) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
PubChem CID2187911
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cccs1
InChIInChI=1S/C18H16N2O4S2/c1-23-13-7-5-12(6-8-13)20-17(22)15(10-14-4-3-9-26-14)19(18(20)25)11-16(21)24-2/h3-10H,11H2,1-2H3/b15-10-
InChIKeyRYKZVHAUGZBNGK-GDNBJRDFSA-N
XLogP2.90
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.90
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-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate (CID 2187911) is methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cccs1.
What is the InChIKey of methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
The InChIKey is RYKZVHAUGZBNGK-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-23-13-7-5-12(6-8-13)20-17(22)15(10-14-4-3-9-26-14)19(18(20)25)11-16(21)24-2/h3-10H,11H2,1-2H3/b15-10-.
What are the key properties of methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate?
methyl 2-[(5Z)-3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate has a molecular weight of 388.47 g/mol, XLogP of 2.90, 5 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-methoxyphenyl)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-1-yl]acetate is sourced from PubChem (CID 2187911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).