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

C30H23F3N4O2S — CID 90062988

IUPAC1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C30H23F3N4O2S/c1-30(2)15-37(27-23(38)14-19(33)25(26(27)30)16-7-9-17(31)10-8-16)22-6-4-3-5-20(22)34-28(39)36-29-35-21-12-11-18(32)13-24(21)40-29/h3-14,38H,15H2,1-2H3,(H2,34,35,36,39)
InChIKeyJLPOUXFKXDWUGL-UHFFFAOYSA-N
MW560.60 g/mol
LogP8.16
Rot. Bonds4

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

1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (PubChem CID 90062988) has the molecular formula C30H23F3N4O2S and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
PubChem CID90062988
Molecular FormulaC30H23F3N4O2S
Molecular Weight560.60 g/mol
Exact Mass560.15
IUPAC Name1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(F)cc3s2)c2c(O)cc(F)c(-c3ccc(F)cc3)c21
InChIInChI=1S/C30H23F3N4O2S/c1-30(2)15-37(27-23(38)14-19(33)25(26(27)30)16-7-9-17(31)10-8-16)22-6-4-3-5-20(22)34-28(39)36-29-35-21-12-11-18(32)13-24(21)40-29/h3-14,38H,15H2,1-2H3,(H2,34,35,36,39)
InChIKeyJLPOUXFKXDWUGL-UHFFFAOYSA-N
XLogP8.16
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 58.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-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-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea (CID 90062988) is 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(-c3ccc(F)cc3)c21.
What is the InChIKey of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?
The InChIKey is JLPOUXFKXDWUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O2S/c1-30(2)15-37(27-23(38)14-19(33)25(26(27)30)16-7-9-17(31)10-8-16)22-6-4-3-5-20(22)34-28(39)36-29-35-21-12-11-18(32)13-24(21)40-29/h3-14,38H,15H2,1-2H3,(H2,34,35,36,39).
What are the key properties of 1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea?
1-(6-fluoro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea has a molecular weight of 560.60 g/mol, XLogP of 8.16, 4 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-[2-[5-fluoro-4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 90062988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).