5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C12H11NO4S2 — CID 65351313

IUPAC5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(C3COCCO3)n2)c1
InChIInChI=1S/C12H11NO4S2/c14-12(15)7-3-10(18-5-7)8-6-19-11(13-8)9-4-16-1-2-17-9/h3,5-6,9H,1-2,4H2,(H,14,15)
InChIKeyLOZOYVOOGBYFGA-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.66
Rot. Bonds3

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

5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 65351313) has the molecular formula C12H11NO4S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID65351313
Molecular FormulaC12H11NO4S2
Molecular Weight297.36 g/mol
Exact Mass297.01
IUPAC Name5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(C3COCCO3)n2)c1
InChIInChI=1S/C12H11NO4S2/c14-12(15)7-3-10(18-5-7)8-6-19-11(13-8)9-4-16-1-2-17-9/h3,5-6,9H,1-2,4H2,(H,14,15)
InChIKeyLOZOYVOOGBYFGA-UHFFFAOYSA-N
XLogP2.66
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 65351313) is 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1csc(-c2csc(C3COCCO3)n2)c1.
What is the InChIKey of 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is LOZOYVOOGBYFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4S2/c14-12(15)7-3-10(18-5-7)8-6-19-11(13-8)9-4-16-1-2-17-9/h3,5-6,9H,1-2,4H2,(H,14,15).
What are the key properties of 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 65351313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).