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

C26H21F4N3O4S — CID 59385332

IUPAC(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C26H21F4N3O4S/c1-13(2)22(24(35)36)33-23(34)15-5-3-14(4-6-15)16-7-9-19(18(27)11-16)31-25-32-20-10-8-17(12-21(20)38-25)37-26(28,29)30/h3-13,22H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t22-/m0/s1
InChIKeyXMMARGNQZFCREI-QFIPXVFZSA-N
MW547.53 g/mol
LogP6.58
Rot. Bonds8

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

(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 59385332) has the molecular formula C26H21F4N3O4S and a molecular weight of 547.53 g/mol. Its IUPAC name is (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID59385332
Molecular FormulaC26H21F4N3O4S
Molecular Weight547.53 g/mol
Exact Mass547.12
IUPAC Name(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1)C(=O)O
InChIInChI=1S/C26H21F4N3O4S/c1-13(2)22(24(35)36)33-23(34)15-5-3-14(4-6-15)16-7-9-19(18(27)11-16)31-25-32-20-10-8-17(12-21(20)38-25)37-26(28,29)30/h3-13,22H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t22-/m0/s1
InChIKeyXMMARGNQZFCREI-QFIPXVFZSA-N
XLogP6.58
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid
CID 59385276
(2,2,2-trifluoroacetyl) (2S)-2-[[4-[4-[(7-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)amino]-3-fluorophenyl]benzoyl]amino]-3-methylbutanoate
CID 87288073
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid
CID 59385233
(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-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 58397518
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
3-hydroxy-2-[[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carbonyl]amino]propanoic acid
CID 87359868
4-tert-butyl-N-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3978725
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
3-methyl-2-[[[(2-oxo-2-propan-2-yloxyethyl)amino]-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phosphoryl]amino]butanoic acid
CID 174938201
3-hydroxy-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoylamino]benzoic acid
CID 127049610
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 59385332) is (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)c(F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is XMMARGNQZFCREI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H21F4N3O4S/c1-13(2)22(24(35)36)33-23(34)15-5-3-14(4-6-15)16-7-9-19(18(27)11-16)31-25-32-20-10-8-17(12-21(20)38-25)37-26(28,29)30/h3-13,22H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 547.53 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59385332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).