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

C21H22N2O3S2 — CID 1105480

IUPAC2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIInChI=1S/C21H22N2O3S2/c1-21(2)19-18(14-11-13(24-3)7-8-15(14)22-21)20(27)23(28-19)12-6-9-16(25-4)17(10-12)26-5/h6-11,22H,1-5H3
InChIKeyZNASCFNVWPEJQA-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.62
Rot. Bonds4

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

2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (PubChem CID 1105480) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
PubChem CID1105480
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione
SMILESCOc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2
InChIInChI=1S/C21H22N2O3S2/c1-21(2)19-18(14-11-13(24-3)7-8-15(14)22-21)20(27)23(28-19)12-6-9-16(25-4)17(10-12)26-5/h6-11,22H,1-5H3
InChIKeyZNASCFNVWPEJQA-UHFFFAOYSA-N
XLogP5.62
TPSA44.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.62
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-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione (CID 1105480) is 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is COc1ccc2c(c1)-c1c(sn(-c3ccc(OC)c(OC)c3)c1=S)C(C)(C)N2.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
The InChIKey is ZNASCFNVWPEJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c1-21(2)19-18(14-11-13(24-3)7-8-15(14)22-21)20(27)23(28-19)12-6-9-16(25-4)17(10-12)26-5/h6-11,22H,1-5H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione?
2-(3,4-dimethoxyphenyl)-8-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione has a molecular weight of 414.55 g/mol, XLogP of 5.62, 4 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-methoxy-4,4-dimethyl-5H-[1,2]thiazolo[5,4-c]quinoline-1-thione is sourced from PubChem (CID 1105480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).