3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

C17H14ClFN2OS2 — CID 6621461

IUPAC3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCCSC1=NC(=Cc2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2OS2/c1-2-7-24-17-20-15(10-12-4-3-8-23-12)16(22)21(17)11-5-6-14(19)13(18)9-11/h3-6,8-10H,2,7H2,1H3
InChIKeyKMTUFOSFWHFIBM-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.43
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one

3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 6621461) has the molecular formula C17H14ClFN2OS2 and a molecular weight of 380.90 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
PubChem CID6621461
Molecular FormulaC17H14ClFN2OS2
Molecular Weight380.90 g/mol
Exact Mass380.02
IUPAC Name3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
SMILESCCCSC1=NC(=Cc2cccs2)C(=O)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C17H14ClFN2OS2/c1-2-7-24-17-20-15(10-12-4-3-8-23-12)16(22)21(17)11-5-6-14(19)13(18)9-11/h3-6,8-10H,2,7H2,1H3
InChIKeyKMTUFOSFWHFIBM-UHFFFAOYSA-N
XLogP5.43
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 6621461) is 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is CCCSC1=NC(=Cc2cccs2)C(=O)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is KMTUFOSFWHFIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2OS2/c1-2-7-24-17-20-15(10-12-4-3-8-23-12)16(22)21(17)11-5-6-14(19)13(18)9-11/h3-6,8-10H,2,7H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 380.90 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2-propylsulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 6621461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).