(2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid

C22H20FN5O4S — CID 135862940

IUPAC(2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C(\NO)c1cc(-c2cccc(Nc3nc4ccc(F)cc4s3)c2)no1)C(=O)O
InChIInChI=1S/C22H20FN5O4S/c1-11(2)19(21(29)30)26-20(27-31)17-10-16(28-32-17)12-4-3-5-14(8-12)24-22-25-15-7-6-13(23)9-18(15)33-22/h3-11,19,31H,1-2H3,(H,24,25)(H,26,27)(H,29,30)/t19-/m0/s1
InChIKeyBOXKXNTTWWWELF-IBGZPJMESA-N
MW469.50 g/mol
LogP4.67
Rot. Bonds7

About (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid

(2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid (PubChem CID 135862940) has the molecular formula C22H20FN5O4S and a molecular weight of 469.50 g/mol. Its IUPAC name is (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid
PubChem CID135862940
Molecular FormulaC22H20FN5O4S
Molecular Weight469.50 g/mol
Exact Mass469.12
IUPAC Name(2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C(\NO)c1cc(-c2cccc(Nc3nc4ccc(F)cc4s3)c2)no1)C(=O)O
InChIInChI=1S/C22H20FN5O4S/c1-11(2)19(21(29)30)26-20(27-31)17-10-16(28-32-17)12-4-3-5-14(8-12)24-22-25-15-7-6-13(23)9-18(15)33-22/h3-11,19,31H,1-2H3,(H,24,25)(H,26,27)(H,29,30)/t19-/m0/s1
InChIKeyBOXKXNTTWWWELF-IBGZPJMESA-N
XLogP4.67
TPSA132.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
CID 75164484
1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 87367634
(2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
CID 46181055
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181829
2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid
CID 75164652
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate
CID 46181056
methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate
CID 75164651
1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 46181283
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-[[5-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 73349048
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
6-fluoro-N-(3-fluoro-5-methylphenyl)-1,3-benzothiazol-2-amine
CID 79143900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid (CID 135862940) is (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid is CC(C)[C@H](/N=C(\NO)c1cc(-c2cccc(Nc3nc4ccc(F)cc4s3)c2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid?
The InChIKey is BOXKXNTTWWWELF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20FN5O4S/c1-11(2)19(21(29)30)26-20(27-31)17-10-16(28-32-17)12-4-3-5-14(8-12)24-22-25-15-7-6-13(23)9-18(15)33-22/h3-11,19,31H,1-2H3,(H,24,25)(H,26,27)(H,29,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid?
(2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid has a molecular weight of 469.50 g/mol, XLogP of 4.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazol-5-yl]-(hydroxyamino)methylidene]amino]-3-methylbutanoic acid is sourced from PubChem (CID 135862940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).