8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one

C29H30FN3O2S — CID 142968982

About 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one

8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one (PubChem CID 142968982) has the molecular formula C29H30FN3O2S and a molecular weight of 503.64 g/mol. Its IUPAC name is 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one.

Molecular Properties

• Compound Name: 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one
• PubChem CID: 142968982
• Molecular Formula: C29H30FN3O2S
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.20
• IUPAC Name: 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one
• SMILES: CCNc1ccc2nc(Nc3ccc(-c4ccc(C5OC(=O)CCCCC5C)cc4)cc3F)sc2c1
• InChI: InChI=1S/C29H30FN3O2S/c1-3-31-22-13-15-25-26(17-22)36-29(33-25)32-24-14-12-21(16-23(24)30)19-8-10-20(11-9-19)28-18(2)6-4-5-7-27(34)35-28/h8-18,28,31H,3-7H2,1-2H3,(H,32,33)
• InChIKey: BHMFMPHBFCKNAV-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one?

The IUPAC name of 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one (CID 142968982) is 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one.

What is the SMILES notation for 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one?

The canonical SMILES for 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one is CCNc1ccc2nc(Nc3ccc(-c4ccc(C5OC(=O)CCCCC5C)cc4)cc3F)sc2c1.

What is the InChIKey of 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one?

The InChIKey is BHMFMPHBFCKNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O2S/c1-3-31-22-13-15-25-26(17-22)36-29(33-25)32-24-14-12-21(16-23(24)30)19-8-10-20(11-9-19)28-18(2)6-4-5-7-27(34)35-28/h8-18,28,31H,3-7H2,1-2H3,(H,32,33).

What are the key properties of 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one?

8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one has a molecular weight of 503.64 g/mol, XLogP of 8.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one is sourced from PubChem (CID 142968982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).