2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole

C18H18N2OS — CID 143381704

IUPAC2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole
SMILESC1=CC(Oc2nc3ccccc3s2)=CCC=C1CN1CCC1
InChIInChI=1S/C18H18N2OS/c1-2-8-17-16(7-1)19-18(22-17)21-15-6-3-5-14(9-10-15)13-20-11-4-12-20/h1-2,5-10H,3-4,11-13H2
InChIKeySVCZHBNXOCTZDG-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.15
Rot. Bonds4

About 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole

2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole (PubChem CID 143381704) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole
PubChem CID143381704
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole
SMILESC1=CC(Oc2nc3ccccc3s2)=CCC=C1CN1CCC1
InChIInChI=1S/C18H18N2OS/c1-2-8-17-16(7-1)19-18(22-17)21-15-6-3-5-14(9-10-15)13-20-11-4-12-20/h1-2,5-10H,3-4,11-13H2
InChIKeySVCZHBNXOCTZDG-UHFFFAOYSA-N
XLogP4.15
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole?
The IUPAC name of 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole (CID 143381704) is 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole is C1=CC(Oc2nc3ccccc3s2)=CCC=C1CN1CCC1.
What is the InChIKey of 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole?
The InChIKey is SVCZHBNXOCTZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-2-8-17-16(7-1)19-18(22-17)21-15-6-3-5-14(9-10-15)13-20-11-4-12-20/h1-2,5-10H,3-4,11-13H2.
What are the key properties of 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole?
2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole has a molecular weight of 310.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylmethyl)cyclohepta-1,4,6-trien-1-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 143381704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).