3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride

C17H16ClN3S — CID 3053735

IUPAC3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride
SMILESCl.c1ccc2c(-c3ccc(C4=NCCCN4)cc3)nsc2c1
InChIInChI=1S/C17H15N3S.ClH/c1-2-5-15-14(4-1)16(20-21-15)12-6-8-13(9-7-12)17-18-10-3-11-19-17;/h1-2,4-9H,3,10-11H2,(H,18,19);1H
InChIKeyJXZQAIBDEOHMIR-UHFFFAOYSA-N
MW329.86 g/mol
LogP4.12
Rot. Bonds2

About 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride

3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride (PubChem CID 3053735) has the molecular formula C17H16ClN3S and a molecular weight of 329.86 g/mol. Its IUPAC name is 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride.

Molecular Properties

Compound Name3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride
PubChem CID3053735
Molecular FormulaC17H16ClN3S
Molecular Weight329.86 g/mol
Exact Mass329.08
IUPAC Name3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride
SMILESCl.c1ccc2c(-c3ccc(C4=NCCCN4)cc3)nsc2c1
InChIInChI=1S/C17H15N3S.ClH/c1-2-5-15-14(4-1)16(20-21-15)12-6-8-13(9-7-12)17-18-10-3-11-19-17;/h1-2,4-9H,3,10-11H2,(H,18,19);1H
InChIKeyJXZQAIBDEOHMIR-UHFFFAOYSA-N
XLogP4.12
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride?
The IUPAC name of 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride (CID 3053735) is 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride.
What is the SMILES notation for 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride?
The canonical SMILES for 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride is Cl.c1ccc2c(-c3ccc(C4=NCCCN4)cc3)nsc2c1.
What is the InChIKey of 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride?
The InChIKey is JXZQAIBDEOHMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S.ClH/c1-2-5-15-14(4-1)16(20-21-15)12-6-8-13(9-7-12)17-18-10-3-11-19-17;/h1-2,4-9H,3,10-11H2,(H,18,19);1H.
What are the key properties of 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride?
3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride has a molecular weight of 329.86 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-1,2-benzothiazole;hydrochloride is sourced from PubChem (CID 3053735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).