4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C32H26F2N2O4S — CID 23549308

IUPAC4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCOc1cc(-c2ccc(C(=O)CC(CCc3ccccc3)C(=O)O)cc2)ccc1Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C32H26F2N2O4S/c1-40-28-16-22(13-14-26(28)35-32-36-30-25(34)17-24(33)18-29(30)41-32)20-9-11-21(12-10-20)27(37)15-23(31(38)39)8-7-19-5-3-2-4-6-19/h2-6,9-14,16-18,23H,7-8,15H2,1H3,(H,35,36)(H,38,39)
InChIKeyOTEUOMMVMLEAQB-UHFFFAOYSA-N
MW572.63 g/mol
LogP7.90
Rot. Bonds11

About 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 23549308) has the molecular formula C32H26F2N2O4S and a molecular weight of 572.63 g/mol. Its IUPAC name is 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID23549308
Molecular FormulaC32H26F2N2O4S
Molecular Weight572.63 g/mol
Exact Mass572.16
IUPAC Name4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCOc1cc(-c2ccc(C(=O)CC(CCc3ccccc3)C(=O)O)cc2)ccc1Nc1nc2c(F)cc(F)cc2s1
InChIInChI=1S/C32H26F2N2O4S/c1-40-28-16-22(13-14-26(28)35-32-36-30-25(34)17-24(33)18-29(30)41-32)20-9-11-21(12-10-20)27(37)15-23(31(38)39)8-7-19-5-3-2-4-6-19/h2-6,9-14,16-18,23H,7-8,15H2,1H3,(H,35,36)(H,38,39)
InChIKeyOTEUOMMVMLEAQB-UHFFFAOYSA-N
XLogP7.90
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-cyclohexa-1,5-dien-1-yl-2-[2-[4-[3-fluoro-4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 88913494
trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11191168
5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid
CID 88902780
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 9119417
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)acetamide
CID 16911522
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
2-(2-cyclohexa-2,4-dien-1-ylethyl)-4-[4-[3-methyl-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]-4-oxobutanoic acid
CID 88913558
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990
1-(4-fluorophenyl)-3-[4-[2-(2-methoxy-4-methylsulfonylanilino)-1,3-benzothiazol-6-yl]phenyl]propan-2-one
CID 158447948
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 23549308) is 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is COc1cc(-c2ccc(C(=O)CC(CCc3ccccc3)C(=O)O)cc2)ccc1Nc1nc2c(F)cc(F)cc2s1.
What is the InChIKey of 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is OTEUOMMVMLEAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F2N2O4S/c1-40-28-16-22(13-14-26(28)35-32-36-30-25(34)17-24(33)18-29(30)41-32)20-9-11-21(12-10-20)27(37)15-23(31(38)39)8-7-19-5-3-2-4-6-19/h2-6,9-14,16-18,23H,7-8,15H2,1H3,(H,35,36)(H,38,39).
What are the key properties of 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 572.63 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-methoxyphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 23549308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).