1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

C23H26F2N4O3S — CID 87480343

About 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 87480343) has the molecular formula C23H26F2N4O3S and a molecular weight of 476.55 g/mol. Its IUPAC name is 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
• PubChem CID: 87480343
• Molecular Formula: C23H26F2N4O3S
• Molecular Weight: 476.55 g/mol
• Exact Mass: 476.17
• IUPAC Name: 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
• SMILES: Cc1ccc(F)c(C(C)Oc2ccc3nc(NC(=O)NCCN4CCOCC4)sc3c2)c1F
• InChI: InChI=1S/C23H26F2N4O3S/c1-14-3-5-17(24)20(21(14)25)15(2)32-16-4-6-18-19(13-16)33-23(27-18)28-22(30)26-7-8-29-9-11-31-12-10-29/h3-6,13,15H,7-12H2,1-2H3,(H2,26,27,28,30)
• InChIKey: OGEFSDPGEQBJJW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.55
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 87480343) is 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is Cc1ccc(F)c(C(C)Oc2ccc3nc(NC(=O)NCCN4CCOCC4)sc3c2)c1F.

What is the InChIKey of 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?

The InChIKey is OGEFSDPGEQBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O3S/c1-14-3-5-17(24)20(21(14)25)15(2)32-16-4-6-18-19(13-16)33-23(27-18)28-22(30)26-7-8-29-9-11-31-12-10-29/h3-6,13,15H,7-12H2,1-2H3,(H2,26,27,28,30).

What are the key properties of 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea?

1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 476.55 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 87480343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).