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

C26H19N3O3S — CID 59327179

IUPACN-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C26H19N3O3S/c1-2-6-24-21(5-1)29-26(33-24)28-18-8-10-19(11-9-18)32-25-20(4-3-13-27-25)17-7-12-22-23(16-17)31-15-14-30-22/h1-13,16H,14-15H2,(H,28,29)
InChIKeyPOLJCVOIMXKCIF-UHFFFAOYSA-N
MW453.52 g/mol
LogP6.67
Rot. Bonds5

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

N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (PubChem CID 59327179) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
PubChem CID59327179
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC NameN-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine
SMILESc1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C26H19N3O3S/c1-2-6-24-21(5-1)29-26(33-24)28-18-8-10-19(11-9-18)32-25-20(4-3-13-27-25)17-7-12-22-23(16-17)31-15-14-30-22/h1-13,16H,14-15H2,(H,28,29)
InChIKeyPOLJCVOIMXKCIF-UHFFFAOYSA-N
XLogP6.67
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine (CID 59327179) is N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is c1cnc(Oc2ccc(Nc3nc4ccccc4s3)cc2)c(-c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is POLJCVOIMXKCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3S/c1-2-6-24-21(5-1)29-26(33-24)28-18-8-10-19(11-9-18)32-25-20(4-3-13-27-25)17-7-12-22-23(16-17)31-15-14-30-22/h1-13,16H,14-15H2,(H,28,29).
What are the key properties of N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine?
N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 453.52 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridinyl]oxy]phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59327179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).