tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid

C21H21N5O5S2 — CID 67097473

About tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid

tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid (PubChem CID 67097473) has the molecular formula C21H21N5O5S2 and a molecular weight of 487.56 g/mol. Its IUPAC name is tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid
• PubChem CID: 67097473
• Molecular Formula: C21H21N5O5S2
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.10
• IUPAC Name: tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid
• SMILES: Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc4nc(N(C(=O)O)C(C)(C)C)sc4c3)o2)cc1
• InChI: InChI=1S/C21H21N5O5S2/c1-12-5-8-14(9-6-12)33(29,30)25-18-24-23-17(31-18)13-7-10-15-16(11-13)32-19(22-15)26(20(27)28)21(2,3)4/h5-11H,1-4H3,(H,24,25)(H,27,28)
• InChIKey: KLVPYKMLWQFFEN-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 138.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid?

The IUPAC name of tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid (CID 67097473) is tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid?

The canonical SMILES for tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid is Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccc4nc(N(C(=O)O)C(C)(C)C)sc4c3)o2)cc1.

What is the InChIKey of tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid?

The InChIKey is KLVPYKMLWQFFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5S2/c1-12-5-8-14(9-6-12)33(29,30)25-18-24-23-17(31-18)13-7-10-15-16(11-13)32-19(22-15)26(20(27)28)21(2,3)4/h5-11H,1-4H3,(H,24,25)(H,27,28).

What are the key properties of tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid?

tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid has a molecular weight of 487.56 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[6-[5-[(4-methylphenyl)sulfonylamino]-1,3,4-oxadiazol-2-yl]-1,3-benzothiazol-2-yl]carbamic acid is sourced from PubChem (CID 67097473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).