3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

C16H13ClN4O5S2 — CID 146192108

About 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid

3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (PubChem CID 146192108) has the molecular formula C16H13ClN4O5S2 and a molecular weight of 440.89 g/mol. Its IUPAC name is 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• PubChem CID: 146192108
• Molecular Formula: C16H13ClN4O5S2
• Molecular Weight: 440.89 g/mol
• Exact Mass: 440.00
• IUPAC Name: 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid
• SMILES: O=C(O)N1C2CC1CN(c1nc3c(S(=O)(=O)Cl)ccc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C16H13ClN4O5S2/c17-28(24,25)11-2-1-10(14-18-3-4-27-14)13-12(11)19-15(26-13)20-6-8-5-9(7-20)21(8)16(22)23/h1-4,8-9H,5-7H2,(H,22,23)
• InChIKey: BCRUYODLKONIKS-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.89
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The IUPAC name of 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid (CID 146192108) is 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid.

What is the SMILES notation for 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The canonical SMILES for 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is O=C(O)N1C2CC1CN(c1nc3c(S(=O)(=O)Cl)ccc(-c4nccs4)c3o1)C2.

What is the InChIKey of 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

The InChIKey is BCRUYODLKONIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S2/c17-28(24,25)11-2-1-10(14-18-3-4-27-14)13-12(11)19-15(26-13)20-6-8-5-9(7-20)21(8)16(22)23/h1-4,8-9H,5-7H2,(H,22,23).

What are the key properties of 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid?

3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid has a molecular weight of 440.89 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chlorosulfonyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylic acid is sourced from PubChem (CID 146192108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).