2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione

C20H18Cl2N2OS2 — CID 23857208

IUPAC2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCCOc1ccc2c(c1)NC(C)(C)c1sn(-c3ccc(Cl)cc3Cl)c(=S)c1-2
InChIInChI=1S/C20H18Cl2N2OS2/c1-4-25-12-6-7-13-15(10-12)23-20(2,3)18-17(13)19(26)24(27-18)16-8-5-11(21)9-14(16)22/h5-10,23H,4H2,1-3H3
InChIKeyIZIRQYMSRDZTDD-UHFFFAOYSA-N
MW437.42 g/mol
LogP7.30
Rot. Bonds3

About 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione

2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (PubChem CID 23857208) has the molecular formula C20H18Cl2N2OS2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
PubChem CID23857208
Molecular FormulaC20H18Cl2N2OS2
Molecular Weight437.42 g/mol
Exact Mass436.02
IUPAC Name2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCCOc1ccc2c(c1)NC(C)(C)c1sn(-c3ccc(Cl)cc3Cl)c(=S)c1-2
InChIInChI=1S/C20H18Cl2N2OS2/c1-4-25-12-6-7-13-15(10-12)23-20(2,3)18-17(13)19(26)24(27-18)16-8-5-11(21)9-14(16)22/h5-10,23H,4H2,1-3H3
InChIKeyIZIRQYMSRDZTDD-UHFFFAOYSA-N
XLogP7.30
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_65A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The IUPAC name of 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (CID 23857208) is 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The canonical SMILES for 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is CCOc1ccc2c(c1)NC(C)(C)c1sn(-c3ccc(Cl)cc3Cl)c(=S)c1-2.
What is the InChIKey of 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The InChIKey is IZIRQYMSRDZTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS2/c1-4-25-12-6-7-13-15(10-12)23-20(2,3)18-17(13)19(26)24(27-18)16-8-5-11(21)9-14(16)22/h5-10,23H,4H2,1-3H3.
What are the key properties of 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione has a molecular weight of 437.42 g/mol, XLogP of 7.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-7-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is sourced from PubChem (CID 23857208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).