2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione

C22H24N2O3S2 — CID 994244

IUPAC2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIInChI=1S/C22H24N2O3S2/c1-6-27-14-8-9-16-15(12-14)19-20(22(2,3)23-16)29-24(21(19)28)13-7-10-17(25-4)18(11-13)26-5/h7-12,23H,6H2,1-5H3
InChIKeyXMBCLHDQIYCPKD-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.01
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione

2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (PubChem CID 994244) has the molecular formula C22H24N2O3S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
PubChem CID994244
Molecular FormulaC22H24N2O3S2
Molecular Weight428.58 g/mol
Exact Mass428.12
IUPAC Name2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIInChI=1S/C22H24N2O3S2/c1-6-27-14-8-9-16-15(12-14)19-20(22(2,3)23-16)29-24(21(19)28)13-7-10-17(25-4)18(11-13)26-5/h7-12,23H,6H2,1-5H3
InChIKeyXMBCLHDQIYCPKD-UHFFFAOYSA-N
XLogP6.01
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (CID 994244) is 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is CCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The InChIKey is XMBCLHDQIYCPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S2/c1-6-27-14-8-9-16-15(12-14)19-20(22(2,3)23-16)29-24(21(19)28)13-7-10-17(25-4)18(11-13)26-5/h7-12,23H,6H2,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione has a molecular weight of 428.58 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-8-ethoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is sourced from PubChem (CID 994244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).