(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane

C27H27F2N3O3S — CID 159048816

IUPAC(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
SMILESC.CC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1F)C(=O)O
InChIInChI=1S/C26H23F2N3O3S.CH4/c1-26(2,3)22(24(33)34)31-23(32)18-10-6-15(12-19(18)28)14-4-8-17(9-5-14)29-25-30-20-11-7-16(27)13-21(20)35-25;/h4-13,22H,1-3H3,(H,29,30)(H,31,32)(H,33,34);1H4/t22-;/m1./s1
InChIKeyJWZRKAZFFGUBMF-VZYDHVRKSA-N
MW511.59 g/mol
LogP6.85
Rot. Bonds6

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

(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane (PubChem CID 159048816) has the molecular formula C27H27F2N3O3S and a molecular weight of 511.59 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
PubChem CID159048816
Molecular FormulaC27H27F2N3O3S
Molecular Weight511.59 g/mol
Exact Mass511.17
IUPAC Name(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane
SMILESC.CC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1F)C(=O)O
InChIInChI=1S/C26H23F2N3O3S.CH4/c1-26(2,3)22(24(33)34)31-23(32)18-10-6-15(12-19(18)28)14-4-8-17(9-5-14)29-25-30-20-11-7-16(27)13-21(20)35-25;/h4-13,22H,1-3H3,(H,29,30)(H,31,32)(H,33,34);1H4/t22-;/m1./s1
InChIKeyJWZRKAZFFGUBMF-VZYDHVRKSA-N
XLogP6.85
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane 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

(2S)-2-[[2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11584139
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
2-chloro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 59385271
(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)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
(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 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52935050
(2S)-2-[[4-[4-(1,3-benzothiazol-2-ylamino)phenyl]-2-chlorobenzoyl]amino]-3-methylbutanoic acid
CID 11511327
(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-methoxy-4-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 11577230
(2S)-2-[[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
CID 87288118
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane?
The IUPAC name of (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane (CID 159048816) is (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane.
What is the SMILES notation for (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane?
The canonical SMILES for (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane is C.CC(C)(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane?
The InChIKey is JWZRKAZFFGUBMF-VZYDHVRKSA-N. The full InChI is InChI=1S/C26H23F2N3O3S.CH4/c1-26(2,3)22(24(33)34)31-23(32)18-10-6-15(12-19(18)28)14-4-8-17(9-5-14)29-25-30-20-11-7-16(27)13-21(20)35-25;/h4-13,22H,1-3H3,(H,29,30)(H,31,32)(H,33,34);1H4/t22-;/m1./s1.
What are the key properties of (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane?
(2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane has a molecular weight of 511.59 g/mol, XLogP of 6.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3,3-dimethylbutanoic acid;methane is sourced from PubChem (CID 159048816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).