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

C31H23ClF4N4O3S — CID 136970161

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

1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 136970161) has the molecular formula C31H23ClF4N4O3S and a molecular weight of 643.06 g/mol. Its IUPAC name is 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• PubChem CID: 136970161
• Molecular Formula: C31H23ClF4N4O3S
• Molecular Weight: 643.06 g/mol
• Exact Mass: 642.11
• IUPAC Name: 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
• SMILES: CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(-c3nc4cc(Cl)ccc4s3)c21
• InChI: InChI=1S/C31H23ClF4N4O3S/c1-30(2)15-40(26-25(30)19(14-20(33)27(26)41)28-38-22-13-16(32)7-12-24(22)44-28)23-6-4-3-5-21(23)39-29(42)37-17-8-10-18(11-9-17)43-31(34,35)36/h3-14,41H,15H2,1-2H3,(H2,37,39,42)
• InChIKey: KKPZBLFHGYPNMG-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.06
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 136970161) is 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

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

The canonical SMILES for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2c(O)c(F)cc(-c3nc4cc(Cl)ccc4s3)c21.

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

The InChIKey is KKPZBLFHGYPNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF4N4O3S/c1-30(2)15-40(26-25(30)19(14-20(33)27(26)41)28-38-22-13-16(32)7-12-24(22)44-28)23-6-4-3-5-21(23)39-29(42)37-17-8-10-18(11-9-17)43-31(34,35)36/h3-14,41H,15H2,1-2H3,(H2,37,39,42).

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

1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 643.06 g/mol, XLogP of 9.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(5-chloro-1,3-benzothiazol-2-yl)-6-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 136970161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).