N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C24H18N4O2S — CID 59327168

IUPACN-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C24H18N4O2S/c1-29-22-13-8-16(15-26-22)19-5-4-14-25-23(19)30-18-11-9-17(10-12-18)27-24-28-20-6-2-3-7-21(20)31-24/h2-15H,1H3,(H,27,28)
InChIKeyPJTUDIBRHKRQJY-UHFFFAOYSA-N
MW426.50 g/mol
LogP6.30
Rot. Bonds6

About N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327168) has the molecular formula C24H18N4O2S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327168
Molecular FormulaC24H18N4O2S
Molecular Weight426.50 g/mol
Exact Mass426.12
IUPAC NameN-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESCOc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1
InChIInChI=1S/C24H18N4O2S/c1-29-22-13-8-16(15-26-22)19-5-4-14-25-23(19)30-18-11-9-17(10-12-18)27-24-28-20-6-2-3-7-21(20)31-24/h2-15H,1H3,(H,27,28)
InChIKeyPJTUDIBRHKRQJY-UHFFFAOYSA-N
XLogP6.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.50
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327168) is N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is COc1ccc(-c2cccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)cn1.
What is the InChIKey of N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is PJTUDIBRHKRQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2S/c1-29-22-13-8-16(15-26-22)19-5-4-14-25-23(19)30-18-11-9-17(10-12-18)27-24-28-20-6-2-3-7-21(20)31-24/h2-15H,1H3,(H,27,28).
What are the key properties of N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 426.50 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(6-methoxy-3-pyridinyl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).