ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

C19H17ClN2O3S2 — CID 46246760

IUPACethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H17ClN2O3S2/c1-3-25-17(23)11-27-19-21-16(10-14-5-4-8-26-14)18(24)22(19)13-7-6-12(2)15(20)9-13/h4-10H,3,11H2,1-2H3/b16-10-
InChIKeyZWLQKWRGIHFSOB-YBEGLDIGSA-N
MW420.94 g/mol
LogP4.75
Rot. Bonds5

About ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate

ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (PubChem CID 46246760) has the molecular formula C19H17ClN2O3S2 and a molecular weight of 420.94 g/mol. Its IUPAC name is ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
PubChem CID46246760
Molecular FormulaC19H17ClN2O3S2
Molecular Weight420.94 g/mol
Exact Mass420.04
IUPAC Nameethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate
SMILESCCOC(=O)CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccc(C)c(Cl)c1
InChIInChI=1S/C19H17ClN2O3S2/c1-3-25-17(23)11-27-19-21-16(10-14-5-4-8-26-14)18(24)22(19)13-7-6-12(2)15(20)9-13/h4-10H,3,11H2,1-2H3/b16-10-
InChIKeyZWLQKWRGIHFSOB-YBEGLDIGSA-N
XLogP4.75
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate (CID 46246760) is ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is CCOC(=O)CSC1=N/C(=C\c2cccs2)C(=O)N1c1ccc(C)c(Cl)c1.
What is the InChIKey of ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
The InChIKey is ZWLQKWRGIHFSOB-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H17ClN2O3S2/c1-3-25-17(23)11-27-19-21-16(10-14-5-4-8-26-14)18(24)22(19)13-7-6-12(2)15(20)9-13/h4-10H,3,11H2,1-2H3/b16-10-.
What are the key properties of ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate?
ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate has a molecular weight of 420.94 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4Z)-1-(3-chloro-4-methylphenyl)-5-oxo-4-(thiophen-2-ylmethylidene)imidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 46246760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).