2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol

C25H22F2N2O2S — CID 19039967

IUPAC2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESNc1cccc(CC2CCc3ccc(OCc4nc5cc(F)c(F)cc5s4)cc3C2O)c1
InChIInChI=1S/C25H22F2N2O2S/c26-20-11-22-23(12-21(20)27)32-24(29-22)13-31-18-7-6-15-4-5-16(25(30)19(15)10-18)8-14-2-1-3-17(28)9-14/h1-3,6-7,9-12,16,25,30H,4-5,8,13,28H2
InChIKeyHYCFTLJTKPFSKN-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.57
Rot. Bonds5

About 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol

2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 19039967) has the molecular formula C25H22F2N2O2S and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID19039967
Molecular FormulaC25H22F2N2O2S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESNc1cccc(CC2CCc3ccc(OCc4nc5cc(F)c(F)cc5s4)cc3C2O)c1
InChIInChI=1S/C25H22F2N2O2S/c26-20-11-22-23(12-21(20)27)32-24(29-22)13-31-18-7-6-15-4-5-16(25(30)19(15)10-18)8-14-2-1-3-17(28)9-14/h1-3,6-7,9-12,16,25,30H,4-5,8,13,28H2
InChIKeyHYCFTLJTKPFSKN-UHFFFAOYSA-N
XLogP5.57
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol (CID 19039967) is 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol is Nc1cccc(CC2CCc3ccc(OCc4nc5cc(F)c(F)cc5s4)cc3C2O)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is HYCFTLJTKPFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2S/c26-20-11-22-23(12-21(20)27)32-24(29-22)13-31-18-7-6-15-4-5-16(25(30)19(15)10-18)8-14-2-1-3-17(28)9-14/h1-3,6-7,9-12,16,25,30H,4-5,8,13,28H2.
What are the key properties of 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol?
2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 452.53 g/mol, XLogP of 5.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl]-7-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 19039967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).