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

C24H23FN4O4S — CID 46181056

IUPACmethyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1
InChIInChI=1S/C24H23FN4O4S/c1-13(2)10-19(23(31)32-3)27-22(30)20-12-18(29-33-20)14-4-7-16(8-5-14)26-24-28-17-9-6-15(25)11-21(17)34-24/h4-9,11-13,19H,10H2,1-3H3,(H,26,28)(H,27,30)/t19-/m0/s1
InChIKeySPUQMFDKTXZNPP-IBGZPJMESA-N
MW482.54 g/mol
LogP5.15
Rot. Bonds8

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

methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 46181056) has the molecular formula C24H23FN4O4S and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate
PubChem CID46181056
Molecular FormulaC24H23FN4O4S
Molecular Weight482.54 g/mol
Exact Mass482.14
IUPAC Namemethyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1
InChIInChI=1S/C24H23FN4O4S/c1-13(2)10-19(23(31)32-3)27-22(30)20-12-18(29-33-20)14-4-7-16(8-5-14)26-24-28-17-9-6-15(25)11-21(17)34-24/h4-9,11-13,19H,10H2,1-3H3,(H,26,28)(H,27,30)/t19-/m0/s1
InChIKeySPUQMFDKTXZNPP-IBGZPJMESA-N
XLogP5.15
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181829
methyl 2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbothioyl]amino]-2-phenylacetate
CID 75164651
(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]-5-phenyl-1,2-oxazole-4-carbonyl]amino]-3-methoxypropanoate
CID 87367594
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
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
methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52935050
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
methyl 2-[[6-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2,6-dioxohexan-3-yl]amino]-4-methylpentanoate
CID 23573216
(2S)-4,4,4-trifluoro-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]butanoic acid
CID 59009702

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate (CID 46181056) is methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)no1.
What is the InChIKey of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is SPUQMFDKTXZNPP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23FN4O4S/c1-13(2)10-19(23(31)32-3)27-22(30)20-12-18(29-33-20)14-4-7-16(8-5-14)26-24-28-17-9-6-15(25)11-21(17)34-24/h4-9,11-13,19H,10H2,1-3H3,(H,26,28)(H,27,30)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 482.54 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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]-1,2-oxazole-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 46181056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).