2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid

C16H11N3O3S2 — CID 70801337

IUPAC2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4cccs4)cc3s2)o1
InChIInChI=1S/C16H11N3O3S2/c20-16(21)8-14-19-18-13(22-14)7-15-17-10-4-3-9(6-12(10)24-15)11-2-1-5-23-11/h1-6H,7-8H2,(H,20,21)
InChIKeyNEIXCTWWSWWQPQ-UHFFFAOYSA-N
MW357.42 g/mol
LogP3.63
Rot. Bonds5

About 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 70801337) has the molecular formula C16H11N3O3S2 and a molecular weight of 357.42 g/mol. Its IUPAC name is 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID70801337
Molecular FormulaC16H11N3O3S2
Molecular Weight357.42 g/mol
Exact Mass357.02
IUPAC Name2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4cccs4)cc3s2)o1
InChIInChI=1S/C16H11N3O3S2/c20-16(21)8-14-19-18-13(22-14)7-15-17-10-4-3-9(6-12(10)24-15)11-2-1-5-23-11/h1-6H,7-8H2,(H,20,21)
InChIKeyNEIXCTWWSWWQPQ-UHFFFAOYSA-N
XLogP3.63
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 70801337) is 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(Cc2nc3ccc(-c4cccs4)cc3s2)o1.
What is the InChIKey of 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is NEIXCTWWSWWQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S2/c20-16(21)8-14-19-18-13(22-14)7-15-17-10-4-3-9(6-12(10)24-15)11-2-1-5-23-11/h1-6H,7-8H2,(H,20,21).
What are the key properties of 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 357.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-thiophen-2-yl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 70801337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).