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

C19H22ClN3O4S — CID 57445197

IUPAC8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCOC(COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl)OC
InChIInChI=1S/C19H22ClN3O4S/c1-10(2)21-19-23-13(9-28-19)12-7-14(24)11-5-6-15(17(20)18(11)22-12)27-8-16(25-3)26-4/h5-7,9-10,16H,8H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyJVWNQRBIIRUQJX-UHFFFAOYSA-N
MW423.92 g/mol
LogP4.12
Rot. Bonds8

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

8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (PubChem CID 57445197) has the molecular formula C19H22ClN3O4S and a molecular weight of 423.92 g/mol. Its IUPAC name is 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one.

Molecular Properties

Compound Name8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
PubChem CID57445197
Molecular FormulaC19H22ClN3O4S
Molecular Weight423.92 g/mol
Exact Mass423.10
IUPAC Name8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one
SMILESCOC(COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl)OC
InChIInChI=1S/C19H22ClN3O4S/c1-10(2)21-19-23-13(9-28-19)12-7-14(24)11-5-6-15(17(20)18(11)22-12)27-8-16(25-3)26-4/h5-7,9-10,16H,8H2,1-4H3,(H,21,23)(H,22,24)
InChIKeyJVWNQRBIIRUQJX-UHFFFAOYSA-N
XLogP4.12
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one (CID 57445197) is 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-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-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The canonical SMILES for 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is COC(COc1ccc2c(=O)cc(-c3csc(NC(C)C)n3)[nH]c2c1Cl)OC.
What is the InChIKey of 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
The InChIKey is JVWNQRBIIRUQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4S/c1-10(2)21-19-23-13(9-28-19)12-7-14(24)11-5-6-15(17(20)18(11)22-12)27-8-16(25-3)26-4/h5-7,9-10,16H,8H2,1-4H3,(H,21,23)(H,22,24).
What are the key properties of 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one?
8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one has a molecular weight of 423.92 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(2,2-dimethoxyethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]-1H-quinolin-4-one is sourced from PubChem (CID 57445197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).