1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea

C27H26F2N6O2S — CID 44601176

About 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 44601176) has the molecular formula C27H26F2N6O2S and a molecular weight of 536.61 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 44601176
• Molecular Formula: C27H26F2N6O2S
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.18
• IUPAC Name: 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ncccc3F)c2s1
• InChI: InChI=1S/C27H26F2N6O2S/c1-3-30-26(37)33-27-32-23-21(29)18(15-19(24(23)38-27)22-20(28)5-4-10-31-22)16-6-8-17(9-7-16)25(36)35-13-11-34(2)12-14-35/h4-10,15H,3,11-14H2,1-2H3,(H2,30,32,33,37)
• InChIKey: JFPVRZAILZPLOR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea (CID 44601176) is 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ncccc3F)c2s1.

What is the InChIKey of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is JFPVRZAILZPLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N6O2S/c1-3-30-26(37)33-27-32-23-21(29)18(15-19(24(23)38-27)22-20(28)5-4-10-31-22)16-6-8-17(9-7-16)25(36)35-13-11-34(2)12-14-35/h4-10,15H,3,11-14H2,1-2H3,(H2,30,32,33,37).

What are the key properties of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 536.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44601176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).