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

C38H41Cl3N4O7S2 — CID 161348186

IUPAC8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole
SMILESCOC(COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl)OC.COC(COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl)OC
InChIInChI=1S/C19H20Cl2N2O3S.C19H21ClN2O4S/c1-10(2)14-9-27-19(23-14)13-7-12(20)11-5-6-15(17(21)18(11)22-13)26-8-16(24-3)25-4;1-10(2)13-9-27-19(22-13)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;5-7,9-10,16H,8H2,1-4H3,(H,21,23)
InChIKeyVNOVDGZTWRLBOD-UHFFFAOYSA-N
MW836.26 g/mol
LogP10.21
Rot. Bonds14

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

8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole (PubChem CID 161348186) has the molecular formula C38H41Cl3N4O7S2 and a molecular weight of 836.26 g/mol. Its IUPAC name is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole
PubChem CID161348186
Molecular FormulaC38H41Cl3N4O7S2
Molecular Weight836.26 g/mol
Exact Mass834.15
IUPAC Name8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole
SMILESCOC(COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl)OC.COC(COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl)OC
InChIInChI=1S/C19H20Cl2N2O3S.C19H21ClN2O4S/c1-10(2)14-9-27-19(23-14)13-7-12(20)11-5-6-15(17(21)18(11)22-13)26-8-16(24-3)25-4;1-10(2)13-9-27-19(22-13)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;5-7,9-10,16H,8H2,1-4H3,(H,21,23)
InChIKeyVNOVDGZTWRLBOD-UHFFFAOYSA-N
XLogP10.21
TPSA126.91 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.26
LogP ≤ 510.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole (CID 161348186) is 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole is COC(COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1Cl)OC.COC(COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1Cl)OC.
What is the InChIKey of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole?
The InChIKey is VNOVDGZTWRLBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S.C19H21ClN2O4S/c1-10(2)14-9-27-19(23-14)13-7-12(20)11-5-6-15(17(21)18(11)22-13)26-8-16(24-3)25-4;1-10(2)13-9-27-19(22-13)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;5-7,9-10,16H,8H2,1-4H3,(H,21,23).
What are the key properties of 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole?
8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 836.26 g/mol, XLogP of 10.21, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(2,2-dimethoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;2-[4,8-dichloro-7-(2,2-dimethoxyethoxy)quinolin-2-yl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 161348186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).