methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate

C28H23FN4O5S — CID 86656490

IUPACmethyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
SMILESCOC[C@H](NC(=O)c1c(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)noc1-c1ccccc1)C(=O)OC
InChIInChI=1S/C28H23FN4O5S/c1-36-15-21(27(35)37-2)31-26(34)23-24(33-38-25(23)17-6-4-3-5-7-17)16-8-11-19(12-9-16)30-28-32-20-13-10-18(29)14-22(20)39-28/h3-14,21H,15H2,1-2H3,(H,30,32)(H,31,34)/t21-/m0/s1
InChIKeyZLLXFDYINWEQBT-NRFANRHFSA-N
MW546.58 g/mol
LogP5.42
Rot. Bonds9

About methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate

methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate (PubChem CID 86656490) has the molecular formula C28H23FN4O5S and a molecular weight of 546.58 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
PubChem CID86656490
Molecular FormulaC28H23FN4O5S
Molecular Weight546.58 g/mol
Exact Mass546.14
IUPAC Namemethyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
SMILESCOC[C@H](NC(=O)c1c(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)noc1-c1ccccc1)C(=O)OC
InChIInChI=1S/C28H23FN4O5S/c1-36-15-21(27(35)37-2)31-26(34)23-24(33-38-25(23)17-6-4-3-5-7-17)16-8-11-19(12-9-16)30-28-32-20-13-10-18(29)14-22(20)39-28/h3-14,21H,15H2,1-2H3,(H,30,32)(H,31,34)/t21-/m0/s1
InChIKeyZLLXFDYINWEQBT-NRFANRHFSA-N
XLogP5.42
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate 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

methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
CID 87367594
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
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
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181829
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetic acid
CID 75164652
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-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-3-methylbutanoic acid
CID 46181055
6-fluoro-N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 7086355
1-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 46181283

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate?
The IUPAC name of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate (CID 86656490) is methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate is COC[C@H](NC(=O)c1c(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)noc1-c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate?
The InChIKey is ZLLXFDYINWEQBT-NRFANRHFSA-N. The full InChI is InChI=1S/C28H23FN4O5S/c1-36-15-21(27(35)37-2)31-26(34)23-24(33-38-25(23)17-6-4-3-5-7-17)16-8-11-19(12-9-16)30-28-32-20-13-10-18(29)14-22(20)39-28/h3-14,21H,15H2,1-2H3,(H,30,32)(H,31,34)/t21-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate?
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate has a molecular weight of 546.58 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate is sourced from PubChem (CID 86656490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).