8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one

C17H17ClN2O4S — CID 123886258

IUPAC8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one
SMILESCOC(COc1ccc2c(=O)cc(-c3csc(C)n3)[nH]c2c1Cl)OC
InChIInChI=1S/C17H17ClN2O4S/c1-9-19-12(8-25-9)11-6-13(21)10-4-5-14(16(18)17(10)20-11)24-7-15(22-2)23-3/h4-6,8,15H,7H2,1-3H3,(H,20,21)
InChIKeyRNSKLXFPJBBQKF-UHFFFAOYSA-N
MW380.85 g/mol
LogP3.61
Rot. Bonds6

About 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one

8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one (PubChem CID 123886258) has the molecular formula C17H17ClN2O4S and a molecular weight of 380.85 g/mol. Its IUPAC name is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one
PubChem CID123886258
Molecular FormulaC17H17ClN2O4S
Molecular Weight380.85 g/mol
Exact Mass380.06
IUPAC Name8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one
SMILESCOC(COc1ccc2c(=O)cc(-c3csc(C)n3)[nH]c2c1Cl)OC
InChIInChI=1S/C17H17ClN2O4S/c1-9-19-12(8-25-9)11-6-13(21)10-4-5-14(16(18)17(10)20-11)24-7-15(22-2)23-3/h4-6,8,15H,7H2,1-3H3,(H,20,21)
InChIKeyRNSKLXFPJBBQKF-UHFFFAOYSA-N
XLogP3.61
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one (CID 123886258) is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one is COC(COc1ccc2c(=O)cc(-c3csc(C)n3)[nH]c2c1Cl)OC.
What is the InChIKey of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
The InChIKey is RNSKLXFPJBBQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4S/c1-9-19-12(8-25-9)11-6-13(21)10-4-5-14(16(18)17(10)20-11)24-7-15(22-2)23-3/h4-6,8,15H,7H2,1-3H3,(H,20,21).
What are the key properties of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one has a molecular weight of 380.85 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-methyl-1,3-thiazol-4-yl)-1H-quinolin-4-one is sourced from PubChem (CID 123886258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).