1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid

C22H17FN4O4S — CID 87367634

IUPAC1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc(-c2cccc(Nc3nc4ccc(F)cc4s3)c2)no1
InChIInChI=1S/C22H17FN4O4S/c23-13-6-7-15-19(10-13)32-22(25-15)24-14-4-1-3-12(9-14)16-11-18(31-26-16)20(28)27-8-2-5-17(27)21(29)30/h1,3-4,6-7,9-11,17H,2,5,8H2,(H,24,25)(H,29,30)
InChIKeySTDIVSOBUCLVLK-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.52
Rot. Bonds5

About 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid

1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 87367634) has the molecular formula C22H17FN4O4S and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID87367634
Molecular FormulaC22H17FN4O4S
Molecular Weight452.47 g/mol
Exact Mass452.10
IUPAC Name1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1cc(-c2cccc(Nc3nc4ccc(F)cc4s3)c2)no1
InChIInChI=1S/C22H17FN4O4S/c23-13-6-7-15-19(10-13)32-22(25-15)24-14-4-1-3-12(9-14)16-11-18(31-26-16)20(28)27-8-2-5-17(27)21(29)30/h1,3-4,6-7,9-11,17H,2,5,8H2,(H,24,25)(H,29,30)
InChIKeySTDIVSOBUCLVLK-UHFFFAOYSA-N
XLogP4.52
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
(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
(2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid
CID 11554997
1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176237
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]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid
CID 75164652
(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 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate
CID 75164651
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[3-(3-fluorophenyl)-1,2-oxazol-5-yl]methanone
CID 94643500
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181829
1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid (CID 87367634) is 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1cc(-c2cccc(Nc3nc4ccc(F)cc4s3)c2)no1.
What is the InChIKey of 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is STDIVSOBUCLVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O4S/c23-13-6-7-15-19(10-13)32-22(25-15)24-14-4-1-3-12(9-14)16-11-18(31-26-16)20(28)27-8-2-5-17(27)21(29)30/h1,3-4,6-7,9-11,17H,2,5,8H2,(H,24,25)(H,29,30).
What are the key properties of 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid?
1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 452.47 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87367634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).