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

C26H24FN3O4S — CID 11562292

IUPAC(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H24FN3O4S/c1-14(2)23(25(32)33)30-24(31)19-10-6-16(12-21(19)34-3)15-4-8-18(9-5-15)28-26-29-20-11-7-17(27)13-22(20)35-26/h4-14,23H,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyMWNQBMPZPYRCLZ-QHCPKHFHSA-N
MW493.56 g/mol
LogP5.69
Rot. Bonds8

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

(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid (PubChem CID 11562292) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
PubChem CID11562292
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Name(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H24FN3O4S/c1-14(2)23(25(32)33)30-24(31)19-10-6-16(12-21(19)34-3)15-4-8-18(9-5-15)28-26-29-20-11-7-17(27)13-22(20)35-26/h4-14,23H,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1
InChIKeyMWNQBMPZPYRCLZ-QHCPKHFHSA-N
XLogP5.69
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.69
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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid (CID 11562292) is (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid is COc1cc(-c2ccc(Nc3nc4ccc(F)cc4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is MWNQBMPZPYRCLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-14(2)23(25(32)33)30-24(31)19-10-6-16(12-21(19)34-3)15-4-8-18(9-5-15)28-26-29-20-11-7-17(27)13-22(20)35-26/h4-14,23H,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid has a molecular weight of 493.56 g/mol, XLogP of 5.69, 8 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]-3-methylbutanoic acid is sourced from PubChem (CID 11562292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).