4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol

C26H20FN3O2S — CID 90095488

IUPAC4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol
SMILESCc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H20FN3O2S/c1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h2-11,13-14,28,31-32H,12H2,1H3
InChIKeyLFPYAARQSGTBNL-UHFFFAOYSA-N
MW457.53 g/mol
LogP6.50
Rot. Bonds5

About 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol

4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol (PubChem CID 90095488) has the molecular formula C26H20FN3O2S and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol
PubChem CID90095488
Molecular FormulaC26H20FN3O2S
Molecular Weight457.53 g/mol
Exact Mass457.13
IUPAC Name4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol
SMILESCc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F
InChIInChI=1S/C26H20FN3O2S/c1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h2-11,13-14,28,31-32H,12H2,1H3
InChIKeyLFPYAARQSGTBNL-UHFFFAOYSA-N
XLogP6.50
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol (CID 90095488) is 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol is Cc1cc(-c2ncc(NCc3ccc(O)c(O)c3)cc2-c2ccc3ncsc3c2)ccc1F.
What is the InChIKey of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
The InChIKey is LFPYAARQSGTBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O2S/c1-15-8-18(3-5-21(15)27)26-20(17-4-6-22-25(10-17)33-14-30-22)11-19(13-29-26)28-12-16-2-7-23(31)24(32)9-16/h2-11,13-14,28,31-32H,12H2,1H3.
What are the key properties of 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol?
4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol has a molecular weight of 457.53 g/mol, XLogP of 6.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(1,3-benzothiazol-6-yl)-6-(4-fluoro-3-methylphenyl)-3-pyridinyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 90095488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).