2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole

C13H11N3S2 — CID 2379682

IUPAC2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCc1ccnc(SCc2nc3ccccc3s2)n1
InChIInChI=1S/C13H11N3S2/c1-9-6-7-14-13(15-9)17-8-12-16-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3
InChIKeyAQVMLMULKKDILB-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.69
Rot. Bonds3

About 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole (PubChem CID 2379682) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole
PubChem CID2379682
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC Name2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole
SMILESCc1ccnc(SCc2nc3ccccc3s2)n1
InChIInChI=1S/C13H11N3S2/c1-9-6-7-14-13(15-9)17-8-12-16-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3
InChIKeyAQVMLMULKKDILB-UHFFFAOYSA-N
XLogP3.69
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole (CID 2379682) is 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole is Cc1ccnc(SCc2nc3ccccc3s2)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole?
The InChIKey is AQVMLMULKKDILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c1-9-6-7-14-13(15-9)17-8-12-16-10-4-2-3-5-11(10)18-12/h2-7H,8H2,1H3.
What are the key properties of 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole?
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 273.39 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 2379682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).