1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid

C33H38Cl2N4O8S2 — CID 157405684

IUPAC1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid
SMILESC.COCCOc1ccc(C(C)=O)c(N)c1Cl.COCCOc1ccc2c(=O)cc(-c3nc(C)cs3)[nH]c2c1Cl.Cc1csc(C(=O)O)n1
InChIInChI=1S/C16H15ClN2O3S.C11H14ClNO3.C5H5NO2S.CH4/c1-9-8-23-16(18-9)11-7-12(20)10-3-4-13(22-6-5-21-2)14(17)15(10)19-11;1-7(14)8-3-4-9(10(12)11(8)13)16-6-5-15-2;1-3-2-9-4(6-3)5(7)8;/h3-4,7-8H,5-6H2,1-2H3,(H,19,20);3-4H,5-6,13H2,1-2H3;2H,1H3,(H,7,8);1H4
InChIKeyBNROBKPPEHRFMN-UHFFFAOYSA-N
MW753.73 g/mol
LogP7.57
Rot. Bonds11

About 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid

1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid (PubChem CID 157405684) has the molecular formula C33H38Cl2N4O8S2 and a molecular weight of 753.73 g/mol. Its IUPAC name is 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid
PubChem CID157405684
Molecular FormulaC33H38Cl2N4O8S2
Molecular Weight753.73 g/mol
Exact Mass752.15
IUPAC Name1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid
SMILESC.COCCOc1ccc(C(C)=O)c(N)c1Cl.COCCOc1ccc2c(=O)cc(-c3nc(C)cs3)[nH]c2c1Cl.Cc1csc(C(=O)O)n1
InChIInChI=1S/C16H15ClN2O3S.C11H14ClNO3.C5H5NO2S.CH4/c1-9-8-23-16(18-9)11-7-12(20)10-3-4-13(22-6-5-21-2)14(17)15(10)19-11;1-7(14)8-3-4-9(10(12)11(8)13)16-6-5-15-2;1-3-2-9-4(6-3)5(7)8;/h3-4,7-8H,5-6H2,1-2H3,(H,19,20);3-4H,5-6,13H2,1-2H3;2H,1H3,(H,7,8);1H4
InChIKeyBNROBKPPEHRFMN-UHFFFAOYSA-N
XLogP7.57
TPSA175.95 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.73
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

8-Chloro-2-(4-isopropylthiazol-2-yl)-7-methoxyquinolin-4-ol
CID 53401210
8-Chloro-7-methoxy-2-(4-methylthiazol-2-yl)quinolin-4-ol
CID 57816659
8-Chloro-7-methoxy-2-(4-vinylthiazol-2-yl)quinolin-4-ol
CID 57816670
N-(6-acetyl-2-chloro-3-methoxyphenyl)-4-vinylthiazole-2-carboxamide
CID 57816686
8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one
CID 57909753
8-chloro-7-(2-methoxyethoxy)-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
CID 57909850
8-Chloro-2-(2-isopropyl-thiazol-4-yl)-7-methoxy-quinolin-4-ol
CID 57909956
8-Chloro-2-(4-isopropyl-thiazol-2-yl)-7-(2-morpholin-4-yl-ethoxy)-quinolin-4-ol
CID 58289492
8-Chloro-7-(2,2-dimethoxy-ethoxy)-2-(4-isopropyl-thiazol-2-yl)-quinolin-4-ol
CID 58289509
8-Chloro-7-(2,2-dimethoxy-ethoxy)-2-(2-isopropyl-thiazol-4-yl)-quinolin-4-ol
CID 58289587
8-chloro-7-(2-methoxypropoxy)-2-[2-(2-methylpropyl)-1,3-thiazol-4-yl]-1H-quinolin-4-one
CID 58545575
2-Isopropyl-thiazole-4-carboxylic acid [6-acetyl-2-chloro-3-(2,2-dimethoxy-ethoxy)-phenyl]-amide
CID 67224052

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid (CID 157405684) is 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid is C.COCCOc1ccc(C(C)=O)c(N)c1Cl.COCCOc1ccc2c(=O)cc(-c3nc(C)cs3)[nH]c2c1Cl.Cc1csc(C(=O)O)n1.
What is the InChIKey of 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid?
The InChIKey is BNROBKPPEHRFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3S.C11H14ClNO3.C5H5NO2S.CH4/c1-9-8-23-16(18-9)11-7-12(20)10-3-4-13(22-6-5-21-2)14(17)15(10)19-11;1-7(14)8-3-4-9(10(12)11(8)13)16-6-5-15-2;1-3-2-9-4(6-3)5(7)8;/h3-4,7-8H,5-6H2,1-2H3,(H,19,20);3-4H,5-6,13H2,1-2H3;2H,1H3,(H,7,8);1H4.
What are the key properties of 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid?
1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid has a molecular weight of 753.73 g/mol, XLogP of 7.57, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-chloro-4-(2-methoxyethoxy)phenyl]ethanone;8-chloro-7-(2-methoxyethoxy)-2-(4-methyl-1,3-thiazol-2-yl)-1H-quinolin-4-one;methane;4-methyl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 157405684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).