2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid

C18H12FN3O3S — CID 57385606

IUPAC2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)c(F)c3s2)o1
InChIInChI=1S/C18H12FN3O3S/c19-17-11(10-4-2-1-3-5-10)6-7-12-18(17)26-15(20-12)8-13-21-22-14(25-13)9-16(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyQNLNEAGVLXROIV-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.70
Rot. Bonds5

About 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 57385606) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID57385606
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)c(F)c3s2)o1
InChIInChI=1S/C18H12FN3O3S/c19-17-11(10-4-2-1-3-5-10)6-7-12-18(17)26-15(20-12)8-13-21-22-14(25-13)9-16(23)24/h1-7H,8-9H2,(H,23,24)
InChIKeyQNLNEAGVLXROIV-UHFFFAOYSA-N
XLogP3.70
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid with MolForge

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Related Compounds

CID 70800861
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CID 68322971
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CID 68323029
CID 68323029
CID 68323096
CID 68323096
CID 70801239
CID 70801239
CID 70801253
CID 70801253
CID 70801303
CID 70801303
CID 70811800
CID 70811800
CID 86766244
CID 86766244
CID 90047129
CID 90047129

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 57385606) is 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(Cc2nc3ccc(-c4ccccc4)c(F)c3s2)o1.
What is the InChIKey of 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is QNLNEAGVLXROIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-17-11(10-4-2-1-3-5-10)6-7-12-18(17)26-15(20-12)8-13-21-22-14(25-13)9-16(23)24/h1-7H,8-9H2,(H,23,24).
What are the key properties of 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 369.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(7-fluoro-6-phenyl-1,3-benzothiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 57385606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).