N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

C25H17N3O3S — CID 59327034

IUPACN-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H17N3O3S/c1-2-6-23-20(5-1)28-25(32-23)27-17-8-10-18(11-9-17)31-24-19(4-3-13-26-24)16-7-12-21-22(14-16)30-15-29-21/h1-14H,15H2,(H,27,28)
InChIKeyAPGRXVZNLNNISW-UHFFFAOYSA-N
MW439.50 g/mol
LogP6.62
Rot. Bonds5

About N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine

N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327034) has the molecular formula C25H17N3O3S and a molecular weight of 439.50 g/mol. Its IUPAC name is N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327034
Molecular FormulaC25H17N3O3S
Molecular Weight439.50 g/mol
Exact Mass439.10
IUPAC NameN-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H17N3O3S/c1-2-6-23-20(5-1)28-25(32-23)27-17-8-10-18(11-9-17)31-24-19(4-3-13-26-24)16-7-12-21-22(14-16)30-15-29-21/h1-14H,15H2,(H,27,28)
InChIKeyAPGRXVZNLNNISW-UHFFFAOYSA-N
XLogP6.62
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327034) is N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is APGRXVZNLNNISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O3S/c1-2-6-23-20(5-1)28-25(32-23)27-17-8-10-18(11-9-17)31-24-19(4-3-13-26-24)16-7-12-21-22(14-16)30-15-29-21/h1-14H,15H2,(H,27,28).
What are the key properties of N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 439.50 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(1,3-benzodioxol-5-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).