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

C25H22FN3O3S — CID 11698356

IUPAC(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H22FN3O3S/c1-14(2)22(24(31)32)29-23(30)17-5-3-15(4-6-17)16-7-10-19(11-8-16)27-25-28-20-12-9-18(26)13-21(20)33-25/h3-14,22H,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyIXSYNFAIGCTLCG-QFIPXVFZSA-N
MW463.53 g/mol
LogP5.68
Rot. Bonds7

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

(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid (PubChem CID 11698356) has the molecular formula C25H22FN3O3S and a molecular weight of 463.53 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
PubChem CID11698356
Molecular FormulaC25H22FN3O3S
Molecular Weight463.53 g/mol
Exact Mass463.14
IUPAC Name(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1)C(=O)O
InChIInChI=1S/C25H22FN3O3S/c1-14(2)22(24(31)32)29-23(30)17-5-3-15(4-6-17)16-7-10-19(11-8-16)27-25-28-20-12-9-18(26)13-21(20)33-25/h3-14,22H,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1
InChIKeyIXSYNFAIGCTLCG-QFIPXVFZSA-N
XLogP5.68
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid (CID 11698356) is (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
The InChIKey is IXSYNFAIGCTLCG-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN3O3S/c1-14(2)22(24(31)32)29-23(30)17-5-3-15(4-6-17)16-7-10-19(11-8-16)27-25-28-20-12-9-18(26)13-21(20)33-25/h3-14,22H,1-2H3,(H,27,28)(H,29,30)(H,31,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid has a molecular weight of 463.53 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11698356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).