2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

C14H12BrNO3S2 — CID 66359979

About 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 66359979) has the molecular formula C14H12BrNO3S2 and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 66359979
• Molecular Formula: C14H12BrNO3S2
• Molecular Weight: 386.29 g/mol
• Exact Mass: 384.94
• IUPAC Name: 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)Cc1csc(SCC2Cc3cc(Br)ccc3O2)n1
• InChI: InChI=1S/C14H12BrNO3S2/c15-9-1-2-12-8(3-9)4-11(19-12)7-21-14-16-10(6-20-14)5-13(17)18/h1-3,6,11H,4-5,7H2,(H,17,18)
• InChIKey: ILHIFOGBDWSUPB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.29
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid (CID 66359979) is 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(SCC2Cc3cc(Br)ccc3O2)n1.

What is the InChIKey of 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is ILHIFOGBDWSUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S2/c15-9-1-2-12-8(3-9)4-11(19-12)7-21-14-16-10(6-20-14)5-13(17)18/h1-3,6,11H,4-5,7H2,(H,17,18).

What are the key properties of 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid?

2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 386.29 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 66359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).