4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid

C26H26ClFN6O5S2 — CID 174215434

About 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid

4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 174215434) has the molecular formula C26H26ClFN6O5S2 and a molecular weight of 621.12 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 174215434
• Molecular Formula: C26H26ClFN6O5S2
• Molecular Weight: 621.12 g/mol
• Exact Mass: 620.11
• IUPAC Name: 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: CS(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3cccc4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C26H26ClFN6O5S2/c1-26(2,3)39-24(35)32-22-29-19-13(6-5-7-16(19)40-22)17-15(27)12-14-20(18(17)28)30-23(41(4)38)31-21(14)33-8-10-34(11-9-33)25(36)37/h5-7,12H,8-11H2,1-4H3,(H,36,37)(H,29,32,35)
• InChIKey: URQPMHOPEMATDU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.12
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid (CID 174215434) is 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid is CS(=O)c1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(-c3cccc4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.

What is the InChIKey of 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is URQPMHOPEMATDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN6O5S2/c1-26(2,3)39-24(35)32-22-29-19-13(6-5-7-16(19)40-22)17-15(27)12-14-20(18(17)28)30-23(41(4)38)31-21(14)33-8-10-34(11-9-33)25(36)37/h5-7,12H,8-11H2,1-4H3,(H,36,37)(H,29,32,35).

What are the key properties of 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid?

4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 621.12 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methylsulfinylquinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).