3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole

C13H12N2OS — CID 175243961

IUPAC3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole
SMILESc1ccc2sc(CCCc3ccon3)nc2c1
InChIInChI=1S/C13H12N2OS/c1-2-6-12-11(5-1)14-13(17-12)7-3-4-10-8-9-16-15-10/h1-2,5-6,8-9H,3-4,7H2
InChIKeyCLFUZWDFQOEHMG-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.46
Rot. Bonds4

About 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole

3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole (PubChem CID 175243961) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole
PubChem CID175243961
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Name3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole
SMILESc1ccc2sc(CCCc3ccon3)nc2c1
InChIInChI=1S/C13H12N2OS/c1-2-6-12-11(5-1)14-13(17-12)7-3-4-10-8-9-16-15-10/h1-2,5-6,8-9H,3-4,7H2
InChIKeyCLFUZWDFQOEHMG-UHFFFAOYSA-N
XLogP3.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
2-(4,4-dimethylpentyl)-1,3-benzothiazole
CID 129255452
5-(1,3-benzothiazol-2-yl)pentan-1-amine;ethenamine
CID 145133826
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-ethyl-1,3-benzothiazole
CID 123878265
3-(1,3-benzothiazol-2-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 83961875
O-methyl 4-(1,3-benzothiazol-2-yl)butanethioate
CID 88700050
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
3-(1,3-benzothiazol-2-yl)propyl-methylcarbamic acid
CID 21273429
2-(3-piperazin-1-ylpropyl)-1,3-benzothiazole
CID 116999900

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole?
The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole (CID 175243961) is 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole.
What is the SMILES notation for 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole?
The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole is c1ccc2sc(CCCc3ccon3)nc2c1.
What is the InChIKey of 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole?
The InChIKey is CLFUZWDFQOEHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-2-6-12-11(5-1)14-13(17-12)7-3-4-10-8-9-16-15-10/h1-2,5-6,8-9H,3-4,7H2.
What are the key properties of 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole?
3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole has a molecular weight of 244.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzothiazol-2-yl)propyl]-1,2-oxazole is sourced from PubChem (CID 175243961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).