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

C27H27FN6O2S — CID 44600222

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

1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 44600222) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• PubChem CID: 44600222
• Molecular Formula: C27H27FN6O2S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ccccn3)c2s1
• InChI: InChI=1S/C27H27FN6O2S/c1-3-29-26(36)32-27-31-23-22(28)19(16-20(24(23)37-27)21-6-4-5-11-30-21)17-7-9-18(10-8-17)25(35)34-14-12-33(2)13-15-34/h4-11,16H,3,12-15H2,1-2H3,(H2,29,31,32,36)
• InChIKey: LHTDCRIMOBSIJY-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 44600222) is 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ccccn3)c2s1.

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

The InChIKey is LHTDCRIMOBSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-3-29-26(36)32-27-31-23-22(28)19(16-20(24(23)37-27)21-6-4-5-11-30-21)17-7-9-18(10-8-17)25(35)34-14-12-33(2)13-15-34/h4-11,16H,3,12-15H2,1-2H3,(H2,29,31,32,36).

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

1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 518.62 g/mol, XLogP of 4.69, 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-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).