(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

C17H16N2O2S2 — CID 2180088

IUPAC(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(C)C2=S)cc1
InChIInChI=1S/C17H16N2O2S2/c1-3-21-13-8-6-12(7-9-13)19-16(20)15(18(2)17(19)22)11-14-5-4-10-23-14/h4-11H,3H2,1-2H3/b15-11-
InChIKeyZRRHARRMLVFPAU-PTNGSMBKSA-N
MW344.46 g/mol
LogP3.75
Rot. Bonds4

About (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one

(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (PubChem CID 2180088) has the molecular formula C17H16N2O2S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
PubChem CID2180088
Molecular FormulaC17H16N2O2S2
Molecular Weight344.46 g/mol
Exact Mass344.07
IUPAC Name(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one
SMILESCCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(C)C2=S)cc1
InChIInChI=1S/C17H16N2O2S2/c1-3-21-13-8-6-12(7-9-13)19-16(20)15(18(2)17(19)22)11-14-5-4-10-23-14/h4-11H,3H2,1-2H3/b15-11-
InChIKeyZRRHARRMLVFPAU-PTNGSMBKSA-N
XLogP3.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The IUPAC name of (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (CID 2180088) is (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cccs3)N(C)C2=S)cc1.
What is the InChIKey of (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
The InChIKey is ZRRHARRMLVFPAU-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H16N2O2S2/c1-3-21-13-8-6-12(7-9-13)19-16(20)15(18(2)17(19)22)11-14-5-4-10-23-14/h4-11H,3H2,1-2H3/b15-11-.
What are the key properties of (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one?
(5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one has a molecular weight of 344.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one is sourced from PubChem (CID 2180088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).