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

C27H26FN3O4S — CID 11663447

IUPAC(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H26FN3O4S/c1-15(2)12-22(26(33)34)30-25(32)20-10-6-17(13-23(20)35-3)16-4-8-19(9-5-16)29-27-31-21-11-7-18(28)14-24(21)36-27/h4-11,13-15,22H,12H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-/m0/s1
InChIKeyDXQAEILXJRSJEN-QFIPXVFZSA-N
MW507.59 g/mol
LogP6.08
Rot. Bonds9

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

(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid (PubChem CID 11663447) has the molecular formula C27H26FN3O4S and a molecular weight of 507.59 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
PubChem CID11663447
Molecular FormulaC27H26FN3O4S
Molecular Weight507.59 g/mol
Exact Mass507.16
IUPAC Name(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C27H26FN3O4S/c1-15(2)12-22(26(33)34)30-25(32)20-10-6-17(13-23(20)35-3)16-4-8-19(9-5-16)29-27-31-21-11-7-18(28)14-24(21)36-27/h4-11,13-15,22H,12H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-/m0/s1
InChIKeyDXQAEILXJRSJEN-QFIPXVFZSA-N
XLogP6.08
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid (CID 11663447) is (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
The InChIKey is DXQAEILXJRSJEN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H26FN3O4S/c1-15(2)12-22(26(33)34)30-25(32)20-10-6-17(13-23(20)35-3)16-4-8-19(9-5-16)29-27-31-21-11-7-18(28)14-24(21)36-27/h4-11,13-15,22H,12H2,1-3H3,(H,29,31)(H,30,32)(H,33,34)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-4-methylpentanoic acid has a molecular weight of 507.59 g/mol, XLogP of 6.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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]-2-methoxybenzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11663447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).