2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

C19H17ClN2S — CID 22100965

IUPAC2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
SMILESClc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H17ClN2S/c20-16-6-2-1-5-15(16)13-22-11-9-14(10-12-22)19-21-17-7-3-4-8-18(17)23-19/h1-9H,10-13H2
InChIKeyJWSNGTPFUMQTQE-UHFFFAOYSA-N
MW340.88 g/mol
LogP5.24
Rot. Bonds3

About 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (PubChem CID 22100965) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
PubChem CID22100965
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
SMILESClc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1
InChIInChI=1S/C19H17ClN2S/c20-16-6-2-1-5-15(16)13-22-11-9-14(10-12-22)19-21-17-7-3-4-8-18(17)23-19/h1-9H,10-13H2
InChIKeyJWSNGTPFUMQTQE-UHFFFAOYSA-N
XLogP5.24
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.88
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (CID 22100965) is 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is Clc1ccccc1CN1CC=C(c2nc3ccccc3s2)CC1.
What is the InChIKey of 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
The InChIKey is JWSNGTPFUMQTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2S/c20-16-6-2-1-5-15(16)13-22-11-9-14(10-12-22)19-21-17-7-3-4-8-18(17)23-19/h1-9H,10-13H2.
What are the key properties of 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?
2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole has a molecular weight of 340.88 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 22100965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).