1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea

C31H22F3N5O2S2 — CID 136970184

About 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (PubChem CID 136970184) has the molecular formula C31H22F3N5O2S2 and a molecular weight of 617.68 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
• PubChem CID: 136970184
• Molecular Formula: C31H22F3N5O2S2
• Molecular Weight: 617.68 g/mol
• Exact Mass: 617.12
• IUPAC Name: 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
• SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3nc4cc(F)ccc4s3)c21
• InChI: InChI=1S/C31H22F3N5O2S2/c1-31(2)14-39(27-22(40)13-17(34)25(26(27)31)28-35-20-11-15(32)8-10-23(20)42-28)21-6-4-3-5-18(21)36-29(41)38-30-37-19-9-7-16(33)12-24(19)43-30/h3-13,40H,14H2,1-2H3,(H2,36,37,38,41)
• InChIKey: LJGPBWKGPUOLDA-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 90.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.68
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (CID 136970184) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3nc4cc(F)ccc4s3)c21.

What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

The InChIKey is LJGPBWKGPUOLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3N5O2S2/c1-31(2)14-39(27-22(40)13-17(34)25(26(27)31)28-35-20-11-15(32)8-10-23(20)42-28)21-6-4-3-5-18(21)36-29(41)38-30-37-19-9-7-16(33)12-24(19)43-30/h3-13,40H,14H2,1-2H3,(H2,36,37,38,41).

What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea has a molecular weight of 617.68 g/mol, XLogP of 8.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(5-fluoro-1,3-benzothiazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 136970184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).