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

C25H19F5N4O2S — CID 90063036

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccc(F)cc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C25H19F5N4O2S/c1-24(2)11-34(21-18(35)8-5-14(20(21)24)25(28,29)30)17-7-4-12(26)9-16(17)31-22(36)33-23-32-15-6-3-13(27)10-19(15)37-23/h3-10,35H,11H2,1-2H3,(H2,31,32,33,36)
InChIKeySVPYXVUZWQOWTE-UHFFFAOYSA-N
MW534.51 g/mol
LogP7.37
Rot. Bonds3

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (PubChem CID 90063036) has the molecular formula C25H19F5N4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
PubChem CID90063036
Molecular FormulaC25H19F5N4O2S
Molecular Weight534.51 g/mol
Exact Mass534.11
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccc(F)cc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C25H19F5N4O2S/c1-24(2)11-34(21-18(35)8-5-14(20(21)24)25(28,29)30)17-7-4-12(26)9-16(17)31-22(36)33-23-32-15-6-3-13(27)10-19(15)37-23/h3-10,35H,11H2,1-2H3,(H2,31,32,33,36)
InChIKeySVPYXVUZWQOWTE-UHFFFAOYSA-N
XLogP7.37
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 57.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (CID 90063036) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The canonical SMILES for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is CC1(C)CN(c2ccc(F)cc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)ccc(C(F)(F)F)c21.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The InChIKey is SVPYXVUZWQOWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F5N4O2S/c1-24(2)11-34(21-18(35)8-5-14(20(21)24)25(28,29)30)17-7-4-12(26)9-16(17)31-22(36)33-23-32-15-6-3-13(27)10-19(15)37-23/h3-10,35H,11H2,1-2H3,(H2,31,32,33,36).
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea has a molecular weight of 534.51 g/mol, XLogP of 7.37, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[5-fluoro-2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 90063036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).