4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid

C16H18N2O5S2 — CID 146128032

About 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 146128032) has the molecular formula C16H18N2O5S2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
• PubChem CID: 146128032
• Molecular Formula: C16H18N2O5S2
• Molecular Weight: 382.46 g/mol
• Exact Mass: 382.07
• IUPAC Name: 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid
• SMILES: Cc1nc(CCNS(=O)(=O)c2ccc3c(c2)CC(C)O3)sc1C(=O)O
• InChI: InChI=1S/C16H18N2O5S2/c1-9-7-11-8-12(3-4-13(11)23-9)25(21,22)17-6-5-14-18-10(2)15(24-14)16(19)20/h3-4,8-9,17H,5-7H2,1-2H3,(H,19,20)
• InChIKey: KTHHGZYBBONJRR-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.46
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid?

The IUPAC name of 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid (CID 146128032) is 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid.

What is the SMILES notation for 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid?

The canonical SMILES for 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CCNS(=O)(=O)c2ccc3c(c2)CC(C)O3)sc1C(=O)O.

What is the InChIKey of 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid?

The InChIKey is KTHHGZYBBONJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S2/c1-9-7-11-8-12(3-4-13(11)23-9)25(21,22)17-6-5-14-18-10(2)15(24-14)16(19)20/h3-4,8-9,17H,5-7H2,1-2H3,(H,19,20).

What are the key properties of 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid?

4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 382.46 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)sulfonylamino]ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 146128032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).