2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

C12H12N2S — CID 14531647

IUPAC2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESc1cc(-c2nc3c(s2)CCCC3)ccn1
InChIInChI=1S/C12H12N2S/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h5-8H,1-4H2
InChIKeyKNIVWOXUEPAEQW-UHFFFAOYSA-N
MW216.31 g/mol
LogP3.08
Rot. Bonds1

About 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 14531647) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID14531647
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESc1cc(-c2nc3c(s2)CCCC3)ccn1
InChIInChI=1S/C12H12N2S/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h5-8H,1-4H2
InChIKeyKNIVWOXUEPAEQW-UHFFFAOYSA-N
XLogP3.08
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-pyridin-4-yl-5,7-dihydro-4H-1,3-benzothiazol-6-one
CID 82288857
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
2-[4-(piperazin-1-ylmethyl)phenyl]-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;dihydrochloride
CID 82021800
2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 82081689
2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 79831949
2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline
CID 90864127
ethyl 2-pyridin-4-yl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 68644063
2-(2-bromophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 79831749
methyl 3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzoate
CID 80556455
2-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-b]azepine
CID 10244587
N-(cyclobutylmethyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138386516
3-pyridin-4-yl-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 3251681

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 14531647) is 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is c1cc(-c2nc3c(s2)CCCC3)ccn1.
What is the InChIKey of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is KNIVWOXUEPAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9/h5-8H,1-4H2.
What are the key properties of 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 216.31 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 14531647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).