tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate

C44H40ClF2N7O4S — CID 167065060

About tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 167065060) has the molecular formula C44H40ClF2N7O4S and a molecular weight of 836.37 g/mol. Its IUPAC name is tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
• PubChem CID: 167065060
• Molecular Formula: C44H40ClF2N7O4S
• Molecular Weight: 836.37 g/mol
• Exact Mass: 835.25
• IUPAC Name: tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)c(C#N)c(N=C(c5ccccc5)c5ccccc5)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C44H40ClF2N7O4S/c1-43(2,3)57-41(55)52-40-51-36-27(17-18-31(46)38(36)59-40)32-30(45)23-28-35(33(32)47)50-39(49-34(25-13-9-7-10-14-25)26-15-11-8-12-16-26)29(24-48)37(28)53-19-21-54(22-20-53)42(56)58-44(4,5)6/h7-18,23H,19-22H2,1-6H3,(H,51,52,55)
• InChIKey: KMXFFVBMEOJVNJ-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 133.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.37
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate (CID 167065060) is tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(N5CCN(C(=O)OC(C)(C)C)CC5)c(C#N)c(N=C(c5ccccc5)c5ccccc5)nc4c3F)ccc(F)c2s1.

What is the InChIKey of tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

The InChIKey is KMXFFVBMEOJVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40ClF2N7O4S/c1-43(2,3)57-41(55)52-40-51-36-27(17-18-31(46)38(36)59-40)32-30(45)23-28-35(33(32)47)50-39(49-34(25-13-9-7-10-14-25)26-15-11-8-12-16-26)29(24-48)37(28)53-19-21-54(22-20-53)42(56)58-44(4,5)6/h7-18,23H,19-22H2,1-6H3,(H,51,52,55).

What are the key properties of tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 836.37 g/mol, XLogP of 10.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(benzhydrylideneamino)-6-chloro-3-cyano-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167065060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).