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

C24H19BrClFN4O2S — CID 90062910

IUPAC1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)c2c(O)cc(F)c(Br)c21
InChIInChI=1S/C24H19BrClFN4O2S/c1-24(2)11-31(21-17(32)10-13(27)20(25)19(21)24)16-6-4-3-5-14(16)28-22(33)30-23-29-15-8-7-12(26)9-18(15)34-23/h3-10,32H,11H2,1-2H3,(H2,28,29,30,33)
InChIKeyKOQDCHJSRSZRQB-UHFFFAOYSA-N
MW561.86 g/mol
LogP7.63
Rot. Bonds3

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

1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea (PubChem CID 90062910) has the molecular formula C24H19BrClFN4O2S and a molecular weight of 561.86 g/mol. Its IUPAC name is 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
PubChem CID90062910
Molecular FormulaC24H19BrClFN4O2S
Molecular Weight561.86 g/mol
Exact Mass560.01
IUPAC Name1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea
SMILESCC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)c2c(O)cc(F)c(Br)c21
InChIInChI=1S/C24H19BrClFN4O2S/c1-24(2)11-31(21-17(32)10-13(27)20(25)19(21)24)16-6-4-3-5-14(16)28-22(33)30-23-29-15-8-7-12(26)9-18(15)34-23/h3-10,32H,11H2,1-2H3,(H2,28,29,30,33)
InChIKeyKOQDCHJSRSZRQB-UHFFFAOYSA-N
XLogP7.63
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea (CID 90062910) is 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea is CC1(C)CN(c2ccccc2NC(=O)Nc2nc3ccc(Cl)cc3s2)c2c(O)cc(F)c(Br)c21.
What is the InChIKey of 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
The InChIKey is KOQDCHJSRSZRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClFN4O2S/c1-24(2)11-31(21-17(32)10-13(27)20(25)19(21)24)16-6-4-3-5-14(16)28-22(33)30-23-29-15-8-7-12(26)9-18(15)34-23/h3-10,32H,11H2,1-2H3,(H2,28,29,30,33).
What are the key properties of 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea?
1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea has a molecular weight of 561.86 g/mol, XLogP of 7.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-5-fluoro-7-hydroxy-3,3-dimethyl-2H-indol-1-yl)phenyl]-3-(6-chloro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 90062910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).