(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid

C24H17F4N3O3S — CID 59009702

IUPAC(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CC(F)(F)F)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C24H17F4N3O3S/c25-16-7-10-18-20(11-16)35-23(31-18)29-17-8-5-14(6-9-17)13-1-3-15(4-2-13)21(32)30-19(22(33)34)12-24(26,27)28/h1-11,19H,12H2,(H,29,31)(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeySUQJHMXTDQVAFS-IBGZPJMESA-N
MW503.48 g/mol
LogP5.98
Rot. Bonds7

About (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid

(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid (PubChem CID 59009702) has the molecular formula C24H17F4N3O3S and a molecular weight of 503.48 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
PubChem CID59009702
Molecular FormulaC24H17F4N3O3S
Molecular Weight503.48 g/mol
Exact Mass503.09
IUPAC Name(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
SMILESO=C(N[C@@H](CC(F)(F)F)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1
InChIInChI=1S/C24H17F4N3O3S/c25-16-7-10-18-20(11-16)35-23(31-18)29-17-8-5-14(6-9-17)13-1-3-15(4-2-13)21(32)30-19(22(33)34)12-24(26,27)28/h1-11,19H,12H2,(H,29,31)(H,30,32)(H,33,34)/t19-/m0/s1
InChIKeySUQJHMXTDQVAFS-IBGZPJMESA-N
XLogP5.98
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.48
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
CID 159048816
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
CID 157351343
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 59385271
methane;2,2,2-trifluoroacetic acid;(2S)-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]pentanoic acid
CID 159907042
methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
CID 87367594
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
CID 86656490
(2S)-3,3-dimethyl-2-[[4-[4-[[6-(trifluoromethyl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]amino]phenyl]benzoyl]amino]butanoic acid
CID 58270604
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate
CID 46181056
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid (CID 59009702) is (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid is O=C(N[C@@H](CC(F)(F)F)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid?
The InChIKey is SUQJHMXTDQVAFS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H17F4N3O3S/c25-16-7-10-18-20(11-16)35-23(31-18)29-17-8-5-14(6-9-17)13-1-3-15(4-2-13)21(32)30-19(22(33)34)12-24(26,27)28/h1-11,19H,12H2,(H,29,31)(H,30,32)(H,33,34)/t19-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid?
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid has a molecular weight of 503.48 g/mol, XLogP of 5.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 59009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).