N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C24H18N4OS — CID 89070047

IUPACN-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESNc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H18N4OS/c25-17-9-7-16(8-10-17)20-4-3-15-26-23(20)29-19-13-11-18(12-14-19)27-24-28-21-5-1-2-6-22(21)30-24/h1-15H,25H2,(H,27,28)
InChIKeyOPPAXVFLBFXANP-UHFFFAOYSA-N
MW410.50 g/mol
LogP6.48
Rot. Bonds5

About N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 89070047) has the molecular formula C24H18N4OS and a molecular weight of 410.50 g/mol. Its IUPAC name is N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID89070047
Molecular FormulaC24H18N4OS
Molecular Weight410.50 g/mol
Exact Mass410.12
IUPAC NameN-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESNc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1
InChIInChI=1S/C24H18N4OS/c25-17-9-7-16(8-10-17)20-4-3-15-26-23(20)29-19-13-11-18(12-14-19)27-24-28-21-5-1-2-6-22(21)30-24/h1-15H,25H2,(H,27,28)
InChIKeyOPPAXVFLBFXANP-UHFFFAOYSA-N
XLogP6.48
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.50
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 89070047) is N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is Nc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cc1.
What is the InChIKey of N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is OPPAXVFLBFXANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4OS/c25-17-9-7-16(8-10-17)20-4-3-15-26-23(20)29-19-13-11-18(12-14-19)27-24-28-21-5-1-2-6-22(21)30-24/h1-15H,25H2,(H,27,28).
What are the key properties of N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 410.50 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-aminophenyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 89070047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).