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

C25H20ClF3N4O2S — CID 90063066

IUPAC1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C25H20ClF3N4O2S/c1-24(2)12-33(21-18(34)10-8-14(20(21)24)25(27,28)29)17-6-4-3-5-15(17)30-22(35)32-23-31-16-9-7-13(26)11-19(16)36-23/h3-11,34H,12H2,1-2H3,(H2,30,31,32,35)
InChIKeyJZUCOTRCGGSFLW-UHFFFAOYSA-N
MW532.98 g/mol
LogP7.75
Rot. Bonds3

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

1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (PubChem CID 90063066) has the molecular formula C25H20ClF3N4O2S and a molecular weight of 532.98 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
PubChem CID90063066
Molecular FormulaC25H20ClF3N4O2S
Molecular Weight532.98 g/mol
Exact Mass532.09
IUPAC Name1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)c2c(O)ccc(C(F)(F)F)c21
InChIInChI=1S/C25H20ClF3N4O2S/c1-24(2)12-33(21-18(34)10-8-14(20(21)24)25(27,28)29)17-6-4-3-5-15(17)30-22(35)32-23-31-16-9-7-13(26)11-19(16)36-23/h3-11,34H,12H2,1-2H3,(H2,30,31,32,35)
InChIKeyJZUCOTRCGGSFLW-UHFFFAOYSA-N
XLogP7.75
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 60150614
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 90062986
1-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)-3-[2-[1'-(2,2-dimethylpropyl)-5-fluoro-4-(4-fluorophenyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90078535
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]urea
CID 90643796
1-[2-[4-chloro-1'-(2,2-dimethylpropyl)-7-hydroxyspiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 90643797
1-(2-chloro-1,3-thiazol-4-yl)-3-[2-[4-(4-fluorophenyl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]urea
CID 118365947
1-[2-(4-chloro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 118707544
1-[2-[4-(4-chlorophenyl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(5-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)urea
CID 90063100
1-[2-(4-bromo-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052025
1-[2-[4-(2-tert-butyl-1,3-oxazol-4-yl)-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 73052350
1-[2-[1'-(2,2-dimethylpropyl)-7-hydroxy-4-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052822
1-[2-[4-chloro-7-hydroxy-1'-(2-methylpropyl)spiro[2H-indole-3,4'-piperidine]-1-yl]phenyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 73052823

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea (CID 90063066) is 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea.
What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)c2c(O)ccc(C(F)(F)F)c21.
What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
The InChIKey is JZUCOTRCGGSFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N4O2S/c1-24(2)12-33(21-18(34)10-8-14(20(21)24)25(27,28)29)17-6-4-3-5-15(17)30-22(35)32-23-31-16-9-7-13(26)11-19(16)36-23/h3-11,34H,12H2,1-2H3,(H2,30,31,32,35).
What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea?
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea has a molecular weight of 532.98 g/mol, XLogP of 7.75, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[7-hydroxy-3,3-dimethyl-4-(trifluoromethyl)-2H-indol-1-yl]phenyl]urea is sourced from PubChem (CID 90063066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).