4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid

C28H20Cl2N2O4S — CID 11489739

IUPAC4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2sc(-n3cc(C(=O)CCC(=O)O)c4cc(Cl)ccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20Cl2N2O4S/c1-36-20-9-4-17(5-10-20)27-26(16-2-6-18(29)7-3-16)31-28(37-27)32-15-22(24(33)12-13-25(34)35)21-14-19(30)8-11-23(21)32/h2-11,14-15H,12-13H2,1H3,(H,34,35)
InChIKeyWURMVWJMIOMYNA-UHFFFAOYSA-N
MW551.45 g/mol
LogP7.78
Rot. Bonds8

About 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid

4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid (PubChem CID 11489739) has the molecular formula C28H20Cl2N2O4S and a molecular weight of 551.45 g/mol. Its IUPAC name is 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid
PubChem CID11489739
Molecular FormulaC28H20Cl2N2O4S
Molecular Weight551.45 g/mol
Exact Mass550.05
IUPAC Name4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid
SMILESCOc1ccc(-c2sc(-n3cc(C(=O)CCC(=O)O)c4cc(Cl)ccc43)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H20Cl2N2O4S/c1-36-20-9-4-17(5-10-20)27-26(16-2-6-18(29)7-3-16)31-28(37-27)32-15-22(24(33)12-13-25(34)35)21-14-19(30)8-11-23(21)32/h2-11,14-15H,12-13H2,1H3,(H,34,35)
InChIKeyWURMVWJMIOMYNA-UHFFFAOYSA-N
XLogP7.78
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.45
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-chloro-1-[5-(4-chlorophenyl)pyrimidin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11362681
4-[5-bromo-1-[6-(furan-2-yl)-4-(4-methoxyphenyl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11433352
(Z)-but-2-ene;4-(5-chloro-1-methylindol-3-yl)-4-oxobutanoic acid
CID 143232166
3-[5-chloro-1-(6-chloro-4-phenylquinazolin-2-yl)indol-3-yl]-3-oxopropanoic acid
CID 11751891
3-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871979
4-[1-(6-amino-4-morpholin-4-ylquinazolin-2-yl)-5-chloroindol-3-yl]-4-oxobutanoic acid
CID 11363622
4-[5-chloro-1-[6-(furan-2-yl)-4-(4-hydroxypiperidin-1-yl)quinazolin-2-yl]indol-3-yl]-4-oxobutanoic acid
CID 11226553
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726
3-(4-methoxyphenyl)-1-methylpyrazole-4-carboxylic acid
CID 42281960
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
4-(2-fluoro-4-methoxyphenyl)-4-oxobutanoic acid
CID 43561181
4-(2,4-dimethylphenyl)-N-[5-(4-methoxyphenyl)-4-phenyl-1,3-thiazol-2-yl]-4-oxobutanamide
CID 126210782

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid (CID 11489739) is 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid is COc1ccc(-c2sc(-n3cc(C(=O)CCC(=O)O)c4cc(Cl)ccc43)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid?
The InChIKey is WURMVWJMIOMYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N2O4S/c1-36-20-9-4-17(5-10-20)27-26(16-2-6-18(29)7-3-16)31-28(37-27)32-15-22(24(33)12-13-25(34)35)21-14-19(30)8-11-23(21)32/h2-11,14-15H,12-13H2,1H3,(H,34,35).
What are the key properties of 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid?
4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid has a molecular weight of 551.45 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-1-[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]indol-3-yl]-4-oxobutanoic acid is sourced from PubChem (CID 11489739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).