2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

C13H13NO4S2 — CID 65351314

IUPAC2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc(C3COCCO3)n2)s1
InChIInChI=1S/C13H13NO4S2/c15-12(16)5-8-1-2-11(20-8)9-7-19-13(14-9)10-6-17-3-4-18-10/h1-2,7,10H,3-6H2,(H,15,16)
InChIKeyQOGKDFVGSOHYQZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.59
Rot. Bonds4

About 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid

2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (PubChem CID 65351314) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
PubChem CID65351314
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(-c2csc(C3COCCO3)n2)s1
InChIInChI=1S/C13H13NO4S2/c15-12(16)5-8-1-2-11(20-8)9-7-19-13(14-9)10-6-17-3-4-18-10/h1-2,7,10H,3-6H2,(H,15,16)
InChIKeyQOGKDFVGSOHYQZ-UHFFFAOYSA-N
XLogP2.59
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid (CID 65351314) is 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(-c2csc(C3COCCO3)n2)s1.
What is the InChIKey of 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
The InChIKey is QOGKDFVGSOHYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c15-12(16)5-8-1-2-11(20-8)9-7-19-13(14-9)10-6-17-3-4-18-10/h1-2,7,10H,3-6H2,(H,15,16).
What are the key properties of 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid?
2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 65351314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).