(2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid

C26H24FN3O4S — CID 11712937

IUPAC(2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4cccc(F)c4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H24FN3O4S/c1-14(2)22(25(32)33)30-24(31)18-12-9-16(13-21(18)34-3)15-7-10-17(11-8-15)28-26-29-20-6-4-5-19(27)23(20)35-26/h4-14,22H,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1
InChIKeySYSASFUMFCIKHY-QFIPXVFZSA-N
MW493.56 g/mol
LogP5.69
Rot. Bonds8

About (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid

(2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid (PubChem CID 11712937) has the molecular formula C26H24FN3O4S and a molecular weight of 493.56 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
PubChem CID11712937
Molecular FormulaC26H24FN3O4S
Molecular Weight493.56 g/mol
Exact Mass493.15
IUPAC Name(2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid
SMILESCOc1cc(-c2ccc(Nc3nc4cccc(F)c4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C26H24FN3O4S/c1-14(2)22(25(32)33)30-24(31)18-12-9-16(13-21(18)34-3)15-7-10-17(11-8-15)28-26-29-20-6-4-5-19(27)23(20)35-26/h4-14,22H,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1
InChIKeySYSASFUMFCIKHY-QFIPXVFZSA-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

Analyze (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

CID 5274807
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CID 118034932
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CID 122438631
CID 122438703
CID 122438703
CID 122438708
CID 122438708
CID 122438710
CID 122438710
CID 122438719
CID 122438719
CID 122438804
CID 122438804
CID 122438820
CID 122438820
CID 122438839
CID 122438839
CID 24761856
CID 24761856
CID 24761857
CID 24761857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid (CID 11712937) is (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid is COc1cc(-c2ccc(Nc3nc4cccc(F)c4s3)cc2)ccc1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
The InChIKey is SYSASFUMFCIKHY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24FN3O4S/c1-14(2)22(25(32)33)30-24(31)18-12-9-16(13-21(18)34-3)15-7-10-17(11-8-15)28-26-29-20-6-4-5-19(27)23(20)35-26/h4-14,22H,1-3H3,(H,28,29)(H,30,31)(H,32,33)/t22-/m0/s1.
What are the key properties of (2S)-2-[[4-[4-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[4-[4-[(7-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-[(7-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methoxybenzoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 11712937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).