7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol

C24H17F2N3O2S — CID 2146781

IUPAC7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol
SMILESOc1c([C@H](Nc2nc3ccccc3s2)c2ccc(OC(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C24H17F2N3O2S/c25-23(26)31-16-10-7-15(8-11-16)20(29-24-28-18-5-1-2-6-19(18)32-24)17-12-9-14-4-3-13-27-21(14)22(17)30/h1-13,20,23,30H,(H,28,29)/t20-/m1/s1
InChIKeyYDSHHDISKUSKFW-HXUWFJFHSA-N
MW449.48 g/mol
LogP6.35
Rot. Bonds6

About 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol

7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol (PubChem CID 2146781) has the molecular formula C24H17F2N3O2S and a molecular weight of 449.48 g/mol. Its IUPAC name is 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol
PubChem CID2146781
Molecular FormulaC24H17F2N3O2S
Molecular Weight449.48 g/mol
Exact Mass449.10
IUPAC Name7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol
SMILESOc1c([C@H](Nc2nc3ccccc3s2)c2ccc(OC(F)F)cc2)ccc2cccnc12
InChIInChI=1S/C24H17F2N3O2S/c25-23(26)31-16-10-7-15(8-11-16)20(29-24-28-18-5-1-2-6-19(18)32-24)17-12-9-14-4-3-13-27-21(14)22(17)30/h1-13,20,23,30H,(H,28,29)/t20-/m1/s1
InChIKeyYDSHHDISKUSKFW-HXUWFJFHSA-N
XLogP6.35
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol?
The IUPAC name of 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol (CID 2146781) is 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol?
The canonical SMILES for 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol is Oc1c([C@H](Nc2nc3ccccc3s2)c2ccc(OC(F)F)cc2)ccc2cccnc12.
What is the InChIKey of 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol?
The InChIKey is YDSHHDISKUSKFW-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H17F2N3O2S/c25-23(26)31-16-10-7-15(8-11-16)20(29-24-28-18-5-1-2-6-19(18)32-24)17-12-9-14-4-3-13-27-21(14)22(17)30/h1-13,20,23,30H,(H,28,29)/t20-/m1/s1.
What are the key properties of 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol?
7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol has a molecular weight of 449.48 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(R)-(1,3-benzothiazol-2-ylamino)-[4-(difluoromethoxy)phenyl]methyl]quinolin-8-ol is sourced from PubChem (CID 2146781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).