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

C25H23Cl2FN6O4S — CID 146472927

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

4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 146472927) has the molecular formula C25H23Cl2FN6O4S and a molecular weight of 593.47 g/mol. Its IUPAC name is 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 146472927
• Molecular Formula: C25H23Cl2FN6O4S
• Molecular Weight: 593.47 g/mol
• Exact Mass: 592.09
• IUPAC Name: 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)O)CC5)ncnc4c3Cl)ccc(F)c2s1
• InChI: InChI=1S/C25H23Cl2FN6O4S/c1-25(2,3)38-23(35)32-22-31-19-12(4-5-15(28)20(19)39-22)16-14(26)10-13-18(17(16)27)29-11-30-21(13)33-6-8-34(9-7-33)24(36)37/h4-5,10-11H,6-9H2,1-3H3,(H,36,37)(H,31,32,35)
• InChIKey: WTGGSPRXILLKBD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid (CID 146472927) is 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid.

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

The canonical SMILES for 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)O)CC5)ncnc4c3Cl)ccc(F)c2s1.

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

The InChIKey is WTGGSPRXILLKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FN6O4S/c1-25(2,3)38-23(35)32-22-31-19-12(4-5-15(28)20(19)39-22)16-14(26)10-13-18(17(16)27)29-11-30-21(13)33-6-8-34(9-7-33)24(36)37/h4-5,10-11H,6-9H2,1-3H3,(H,36,37)(H,31,32,35).

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

4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 593.47 g/mol, XLogP of 6.50, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6,8-dichloro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 146472927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).