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

C19H21ClN2O4S — CID 58289587

IUPAC8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one
SMILESCOC(COc1ccc2c(=O)cc(-c3csc(C(C)C)n3)[nH]c2c1Cl)OC
InChIInChI=1S/C19H21ClN2O4S/c1-10(2)19-22-13(9-27-19)12-7-14(23)11-5-6-15(17(20)18(11)21-12)26-8-16(24-3)25-4/h5-7,9-10,16H,8H2,1-4H3,(H,21,23)
InChIKeyLYWOECSELMKJKI-UHFFFAOYSA-N
MW408.91 g/mol
LogP4.43
Rot. Bonds7

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

8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one (PubChem CID 58289587) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one
PubChem CID58289587
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC Name8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one
SMILESCOC(COc1ccc2c(=O)cc(-c3csc(C(C)C)n3)[nH]c2c1Cl)OC
InChIInChI=1S/C19H21ClN2O4S/c1-10(2)19-22-13(9-27-19)12-7-14(23)11-5-6-15(17(20)18(11)21-12)26-8-16(24-3)25-4/h5-7,9-10,16H,8H2,1-4H3,(H,21,23)
InChIKeyLYWOECSELMKJKI-UHFFFAOYSA-N
XLogP4.43
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.43
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-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one (CID 58289587) is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one.
What is the SMILES notation for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one is COC(COc1ccc2c(=O)cc(-c3csc(C(C)C)n3)[nH]c2c1Cl)OC.
What is the InChIKey of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
The InChIKey is LYWOECSELMKJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-10(2)19-22-13(9-27-19)12-7-14(23)11-5-6-15(17(20)18(11)21-12)26-8-16(24-3)25-4/h5-7,9-10,16H,8H2,1-4H3,(H,21,23).
What are the key properties of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one?
8-chloro-7-(2,2-dimethoxyethoxy)-2-(2-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one has a molecular weight of 408.91 g/mol, XLogP of 4.43, 7 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-propan-2-yl-1,3-thiazol-4-yl)-1H-quinolin-4-one is sourced from PubChem (CID 58289587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).