(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C18H17ClN2O2S2 — CID 18074784

IUPAC(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C)cc1Cl
InChIInChI=1S/C18H17ClN2O2S2/c1-11(2)25-18-20-15(10-13-5-4-8-24-13)17(22)21(18)12-6-7-16(23-3)14(19)9-12/h4-11H,1-3H3/b15-10+
InChIKeyCOZXICCVTKHZMG-XNTDXEJSSA-N
MW392.93 g/mol
LogP5.30
Rot. Bonds4

About (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 18074784) has the molecular formula C18H17ClN2O2S2 and a molecular weight of 392.93 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID18074784
Molecular FormulaC18H17ClN2O2S2
Molecular Weight392.93 g/mol
Exact Mass392.04
IUPAC Name(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCOc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C)cc1Cl
InChIInChI=1S/C18H17ClN2O2S2/c1-11(2)25-18-20-15(10-13-5-4-8-24-13)17(22)21(18)12-6-7-16(23-3)14(19)9-12/h4-11H,1-3H3/b15-10+
InChIKeyCOZXICCVTKHZMG-XNTDXEJSSA-N
XLogP5.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 18074784) is (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C)cc1Cl.
What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is COZXICCVTKHZMG-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H17ClN2O2S2/c1-11(2)25-18-20-15(10-13-5-4-8-24-13)17(22)21(18)12-6-7-16(23-3)14(19)9-12/h4-11H,1-3H3/b15-10+.
What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 392.93 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-methoxyphenyl)-2-propan-2-ylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 18074784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).