2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid

C17H14ClN3O2S — CID 47073891

IUPAC2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid
SMILESCN(C)c1nc(Cl)c(/C=C/c2cc(C(=O)O)c3ccccc3n2)s1
InChIInChI=1S/C17H14ClN3O2S/c1-21(2)17-20-15(18)14(24-17)8-7-10-9-12(16(22)23)11-5-3-4-6-13(11)19-10/h3-9H,1-2H3,(H,22,23)/b8-7+
InChIKeyUYIGVULGCMYYRN-BQYQJAHWSA-N
MW359.84 g/mol
LogP4.28
Rot. Bonds4

About 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 47073891) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid
PubChem CID47073891
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid
SMILESCN(C)c1nc(Cl)c(/C=C/c2cc(C(=O)O)c3ccccc3n2)s1
InChIInChI=1S/C17H14ClN3O2S/c1-21(2)17-20-15(18)14(24-17)8-7-10-9-12(16(22)23)11-5-3-4-6-13(11)19-10/h3-9H,1-2H3,(H,22,23)/b8-7+
InChIKeyUYIGVULGCMYYRN-BQYQJAHWSA-N
XLogP4.28
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
CID 7720796
2-[(E)-2-thiophen-3-ylethenyl]quinoline-4-carboxylic acid
CID 6299494
2-[2-[4-(N-phenylanilino)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3875764
2-[(E)-2-(1-acetylindol-3-yl)ethenyl]quinoline-4-carboxylic acid
CID 6229114
4-[(E)-2-(4-carboxyquinolin-2-yl)ethenyl]-2-chloro-6-hydroxyphenolate
CID 135749986
2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3340694
2-[(E)-2-(2-chlorophenyl)ethenyl]quinoline-4-carboxylate
CID 7918900
2-[2-[5-(2,6-dichlorophenyl)furan-2-yl]ethenyl]quinoline-4-carboxylic acid
CID 4736319
2-[2-(3-hydroxy-4-methoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 4779971
(E)-4-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]but-3-en-2-ol
CID 103971368
2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
CID 6236414

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid (CID 47073891) is 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid is CN(C)c1nc(Cl)c(/C=C/c2cc(C(=O)O)c3ccccc3n2)s1.
What is the InChIKey of 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is UYIGVULGCMYYRN-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-21(2)17-20-15(18)14(24-17)8-7-10-9-12(16(22)23)11-5-3-4-6-13(11)19-10/h3-9H,1-2H3,(H,22,23)/b8-7+.
What are the key properties of 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 359.84 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 47073891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).