2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid

C14H10N4O5S — CID 165146760

IUPAC2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(-c2cnc(Nc3ccc4c(c3)OCO4)s2)o1
InChIInChI=1S/C14H10N4O5S/c19-12(20)4-11-17-18-13(23-11)10-5-15-14(24-10)16-7-1-2-8-9(3-7)22-6-21-8/h1-3,5H,4,6H2,(H,15,16)(H,19,20)
InChIKeyYIIRSCQOILDEFO-UHFFFAOYSA-N
MW346.32 g/mol
LogP2.29
Rot. Bonds5

About 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 165146760) has the molecular formula C14H10N4O5S and a molecular weight of 346.32 g/mol. Its IUPAC name is 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid
PubChem CID165146760
Molecular FormulaC14H10N4O5S
Molecular Weight346.32 g/mol
Exact Mass346.04
IUPAC Name2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid
SMILESO=C(O)Cc1nnc(-c2cnc(Nc3ccc4c(c3)OCO4)s2)o1
InChIInChI=1S/C14H10N4O5S/c19-12(20)4-11-17-18-13(23-11)10-5-15-14(24-10)16-7-1-2-8-9(3-7)22-6-21-8/h1-3,5H,4,6H2,(H,15,16)(H,19,20)
InChIKeyYIIRSCQOILDEFO-UHFFFAOYSA-N
XLogP2.29
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid with MolForge

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Related Compounds

5-(aminomethyl)-N-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
CID 82480840
2-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 109248596
2-(1,3-benzodioxol-5-ylamino)-N-benzylpyrimidine-5-carboxamide
CID 109255345
N-[5-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-2-thiophen-2-ylacetamide
CID 113036157
2-(1,3-benzodioxol-5-ylamino)benzoic acid
CID 643226
2-[5-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82886276
5-amino-6-(1,3-benzodioxol-5-ylamino)pyridine-3-carboxylic acid
CID 81440039
N-[4-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]phenyl]-2-methylpropanamide
CID 46383158
N-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propyl]cyclopropanecarboxamide
CID 125419283
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-3-phenylpropanamide
CID 113050236
5-(1,3-benzodioxol-5-ylamino)-N-(2-methylpropyl)pyridine-2-carboxamide
CID 109181171
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 165146760) is 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(-c2cnc(Nc3ccc4c(c3)OCO4)s2)o1.
What is the InChIKey of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid?
The InChIKey is YIIRSCQOILDEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O5S/c19-12(20)4-11-17-18-13(23-11)10-5-15-14(24-10)16-7-1-2-8-9(3-7)22-6-21-8/h1-3,5H,4,6H2,(H,15,16)(H,19,20).
What are the key properties of 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid?
2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 346.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 165146760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).