2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole

C19H14N2S2 — CID 2797966

IUPAC2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole
SMILESc1ccc(SCc2ccc(-c3nc4ccccc4s3)cc2)nc1
InChIInChI=1S/C19H14N2S2/c1-2-6-17-16(5-1)21-19(23-17)15-10-8-14(9-11-15)13-22-18-7-3-4-12-20-18/h1-12H,13H2
InChIKeyGTBCWIYREOMBRM-UHFFFAOYSA-N
MW334.47 g/mol
LogP5.65
Rot. Bonds4

About 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole

2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole (PubChem CID 2797966) has the molecular formula C19H14N2S2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole
PubChem CID2797966
Molecular FormulaC19H14N2S2
Molecular Weight334.47 g/mol
Exact Mass334.06
IUPAC Name2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole
SMILESc1ccc(SCc2ccc(-c3nc4ccccc4s3)cc2)nc1
InChIInChI=1S/C19H14N2S2/c1-2-6-17-16(5-1)21-19(23-17)15-10-8-14(9-11-15)13-22-18-7-3-4-12-20-18/h1-12H,13H2
InChIKeyGTBCWIYREOMBRM-UHFFFAOYSA-N
XLogP5.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.47
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole (CID 2797966) is 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole is c1ccc(SCc2ccc(-c3nc4ccccc4s3)cc2)nc1.
What is the InChIKey of 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole?
The InChIKey is GTBCWIYREOMBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2S2/c1-2-6-17-16(5-1)21-19(23-17)15-10-8-14(9-11-15)13-22-18-7-3-4-12-20-18/h1-12H,13H2.
What are the key properties of 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole?
2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole has a molecular weight of 334.47 g/mol, XLogP of 5.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 2797966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).