3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid

C14H13NO4S — CID 65351990

IUPAC3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(C3COCCO3)n2)c1
InChIInChI=1S/C14H13NO4S/c16-14(17)10-3-1-2-9(6-10)11-8-20-13(15-11)12-7-18-4-5-19-12/h1-3,6,8,12H,4-5,7H2,(H,16,17)
InChIKeyBCPQPCRSUZJEPD-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.60
Rot. Bonds3

About 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid

3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid (PubChem CID 65351990) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid
PubChem CID65351990
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(C3COCCO3)n2)c1
InChIInChI=1S/C14H13NO4S/c16-14(17)10-3-1-2-9(6-10)11-8-20-13(15-11)12-7-18-4-5-19-12/h1-3,6,8,12H,4-5,7H2,(H,16,17)
InChIKeyBCPQPCRSUZJEPD-UHFFFAOYSA-N
XLogP2.60
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid (CID 65351990) is 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(C3COCCO3)n2)c1.
What is the InChIKey of 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is BCPQPCRSUZJEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-14(17)10-3-1-2-9(6-10)11-8-20-13(15-11)12-7-18-4-5-19-12/h1-3,6,8,12H,4-5,7H2,(H,16,17).
What are the key properties of 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid?
3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-dioxan-2-yl)-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 65351990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).