(2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid

C25H23F2N3O3S — CID 87288039

IUPAC(2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1(Nc2nc3ccc(F)cc3s2)C=CC(c2cccc(F)c2)=CC1)C(=O)O
InChIInChI=1S/C25H23F2N3O3S/c1-14(2)21(22(31)32)29-23(33)25(30-24-28-19-7-6-18(27)13-20(19)34-24)10-8-15(9-11-25)16-4-3-5-17(26)12-16/h3-10,12-14,21H,11H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t21-,25?/m0/s1
InChIKeyUGBPWKRPXVISAD-BWDMCYIDSA-N
MW483.54 g/mol
LogP4.99
Rot. Bonds7

About (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 87288039) has the molecular formula C25H23F2N3O3S and a molecular weight of 483.54 g/mol. Its IUPAC name is (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid
PubChem CID87288039
Molecular FormulaC25H23F2N3O3S
Molecular Weight483.54 g/mol
Exact Mass483.14
IUPAC Name(2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)C1(Nc2nc3ccc(F)cc3s2)C=CC(c2cccc(F)c2)=CC1)C(=O)O
InChIInChI=1S/C25H23F2N3O3S/c1-14(2)21(22(31)32)29-23(33)25(30-24-28-19-7-6-18(27)13-20(19)34-24)10-8-15(9-11-25)16-4-3-5-17(26)12-16/h3-10,12-14,21H,11H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t21-,25?/m0/s1
InChIKeyUGBPWKRPXVISAD-BWDMCYIDSA-N
XLogP4.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic 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

butyl (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-6-methoxy-4-phenylcyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoate
CID 87288138
(2S)-2-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
2-[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
CID 75164484
2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbothioyl]amino]-3-methylbutanoic acid
CID 87367772
(2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
CID 46181055
(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
tert-butyl N-[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 108761711
2-[[1-carboxy-3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 23573069
(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59385332
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid (CID 87288039) is (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C1(Nc2nc3ccc(F)cc3s2)C=CC(c2cccc(F)c2)=CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is UGBPWKRPXVISAD-BWDMCYIDSA-N. The full InChI is InChI=1S/C25H23F2N3O3S/c1-14(2)21(22(31)32)29-23(33)25(30-24-28-19-7-6-18(27)13-20(19)34-24)10-8-15(9-11-25)16-4-3-5-17(26)12-16/h3-10,12-14,21H,11H2,1-2H3,(H,28,30)(H,29,33)(H,31,32)/t21-,25?/m0/s1.
What are the key properties of (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 483.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-4-(3-fluorophenyl)cyclohexa-2,4-diene-1-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 87288039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).