2-(thiophen-3-ylmethyl)-1,3-benzothiazole

C12H9NS2 — CID 102192956

IUPAC2-(thiophen-3-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(Cc3ccsc3)nc2c1
InChIInChI=1S/C12H9NS2/c1-2-4-11-10(3-1)13-12(15-11)7-9-5-6-14-8-9/h1-6,8H,7H2
InChIKeyHYHRKMFBVVSHTE-UHFFFAOYSA-N
MW231.35 g/mol
LogP3.95
Rot. Bonds2

About 2-(thiophen-3-ylmethyl)-1,3-benzothiazole

2-(thiophen-3-ylmethyl)-1,3-benzothiazole (PubChem CID 102192956) has the molecular formula C12H9NS2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(thiophen-3-ylmethyl)-1,3-benzothiazole
PubChem CID102192956
Molecular FormulaC12H9NS2
Molecular Weight231.35 g/mol
Exact Mass231.02
IUPAC Name2-(thiophen-3-ylmethyl)-1,3-benzothiazole
SMILESc1ccc2sc(Cc3ccsc3)nc2c1
InChIInChI=1S/C12H9NS2/c1-2-4-11-10(3-1)13-12(15-11)7-9-5-6-14-8-9/h1-6,8H,7H2
InChIKeyHYHRKMFBVVSHTE-UHFFFAOYSA-N
XLogP3.95
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105169666
2-(1,3-benzothiazol-2-ylmethoxy)-N-(2-thiophen-3-ylethyl)acetamide
CID 46399966
5-(1,3-benzothiazol-2-ylmethyl)pyridin-2-amine
CID 79818659
2-(2-thiophen-3-ylethoxy)-1,3-benzothiazole
CID 86079669
3-(1,3-benzothiazol-2-ylmethyl)-5-fluorophenol
CID 83129856
1-[4-(1,3-benzothiazol-2-ylmethyl)thiophen-2-yl]-N-methylmethanamine
CID 79818826
2-ethyl-1,3-benzothiazole
CID 123878265
3-(1,3-benzothiazol-2-yl)-1-[4-(thiophen-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 9180739
2-prop-2-ynyl-1,3-benzothiazole
CID 79818504
2-(1,3-benzothiazol-2-ylmethyl)aniline
CID 62534023
6-(1,3-benzothiazol-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 155811809
3-(1,3-benzothiazol-2-ylmethyl)-5-methylaniline
CID 107579603

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 2-(thiophen-3-ylmethyl)-1,3-benzothiazole (CID 102192956) is 2-(thiophen-3-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(thiophen-3-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 2-(thiophen-3-ylmethyl)-1,3-benzothiazole is c1ccc2sc(Cc3ccsc3)nc2c1.
What is the InChIKey of 2-(thiophen-3-ylmethyl)-1,3-benzothiazole?
The InChIKey is HYHRKMFBVVSHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NS2/c1-2-4-11-10(3-1)13-12(15-11)7-9-5-6-14-8-9/h1-6,8H,7H2.
What are the key properties of 2-(thiophen-3-ylmethyl)-1,3-benzothiazole?
2-(thiophen-3-ylmethyl)-1,3-benzothiazole has a molecular weight of 231.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 102192956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).