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

C25H21F2N3O4S — CID 11677679

IUPAC(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O
InChIInChI=1S/C25H21F2N3O4S/c1-3-18(24(32)33)28-23(31)16-7-4-14(11-21(16)34-2)13-5-8-19(17(27)10-13)29-25-30-20-9-6-15(26)12-22(20)35-25/h4-12,18H,3H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t18-/m0/s1
InChIKeyQRAOVLMNXWCXGI-SFHVURJKSA-N
MW497.52 g/mol
LogP5.59
Rot. Bonds8

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

(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid (PubChem CID 11677679) has the molecular formula C25H21F2N3O4S and a molecular weight of 497.52 g/mol. Its IUPAC name is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid
PubChem CID11677679
Molecular FormulaC25H21F2N3O4S
Molecular Weight497.52 g/mol
Exact Mass497.12
IUPAC Name(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid
SMILESCC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O
InChIInChI=1S/C25H21F2N3O4S/c1-3-18(24(32)33)28-23(31)16-7-4-14(11-21(16)34-2)13-5-8-19(17(27)10-13)29-25-30-20-9-6-15(26)12-22(20)35-25/h4-12,18H,3H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t18-/m0/s1
InChIKeyQRAOVLMNXWCXGI-SFHVURJKSA-N
XLogP5.59
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid (CID 11677679) is (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid is CC[C@H](NC(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1OC)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid?
The InChIKey is QRAOVLMNXWCXGI-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21F2N3O4S/c1-3-18(24(32)33)28-23(31)16-7-4-14(11-21(16)34-2)13-5-8-19(17(27)10-13)29-25-30-20-9-6-15(26)12-22(20)35-25/h4-12,18H,3H2,1-2H3,(H,28,31)(H,29,30)(H,32,33)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid?
(2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid has a molecular weight of 497.52 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]butanoic acid is sourced from PubChem (CID 11677679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).