3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

C23H17ClN4O3S — CID 87628099

IUPAC3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(-c4csc(Nc5ccccc5Cl)n4)cc3c12
InChIInChI=1S/C23H17ClN4O3S/c24-15-3-1-2-4-17(15)27-23-28-18(11-32-23)12-5-7-16-14(9-12)20-13(6-8-19(29)30)10-25-21(20)22(31)26-16/h1-5,7,9-11,25H,6,8H2,(H,26,31)(H,27,28)(H,29,30)
InChIKeyYGGXQSHYUJSBIO-UHFFFAOYSA-N
MW464.93 g/mol
LogP5.55
Rot. Bonds6

About 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 87628099) has the molecular formula C23H17ClN4O3S and a molecular weight of 464.93 g/mol. Its IUPAC name is 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
PubChem CID87628099
Molecular FormulaC23H17ClN4O3S
Molecular Weight464.93 g/mol
Exact Mass464.07
IUPAC Name3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(-c4csc(Nc5ccccc5Cl)n4)cc3c12
InChIInChI=1S/C23H17ClN4O3S/c24-15-3-1-2-4-17(15)27-23-28-18(11-32-23)12-5-7-16-14(9-12)20-13(6-8-19(29)30)10-25-21(20)22(31)26-16/h1-5,7,9-11,25H,6,8H2,(H,26,31)(H,27,28)(H,29,30)
InChIKeyYGGXQSHYUJSBIO-UHFFFAOYSA-N
XLogP5.55
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.93
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
CID 68568166
N-(2-chlorophenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide
CID 2295552
3-[8-[benzyl(methyl)sulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
CID 68935789
3-[7-(N-methylanilino)-3-oxo-6-[(4-phenyl-1,3-thiazol-2-yl)amino]-4H-quinoxalin-2-yl]propanoic acid
CID 141421248
N-(2-chlorophenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 1092464
5-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2H-triazole-4-carboxylic acid
CID 155250270
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
4-[2-(2-ethylanilino)-1,3-thiazol-4-yl]benzene-1,2-diol
CID 2177996
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(3-oxo-4H-quinoxalin-2-yl)propanamide
CID 108733420
8-[2-(phenylsulfanylmethyl)-1,3-thiazol-4-yl]-3,5-dihydropyrrolo[2,3-c]quinolin-4-one
CID 68936381
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(1H-indol-3-yl)propanamide
CID 16551690
2-[4-(2-chloroanilino)thiophen-3-yl]acetic acid
CID 23457189

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 87628099) is 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is O=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(-c4csc(Nc5ccccc5Cl)n4)cc3c12.
What is the InChIKey of 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The InChIKey is YGGXQSHYUJSBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O3S/c24-15-3-1-2-4-17(15)27-23-28-18(11-32-23)12-5-7-16-14(9-12)20-13(6-8-19(29)30)10-25-21(20)22(31)26-16/h1-5,7,9-11,25H,6,8H2,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 464.93 g/mol, XLogP of 5.55, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 87628099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).