5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one

C14H14BrN3O2S — CID 106923290

IUPAC5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(Sc3nc(C)c(C)o3)c(Br)cc21
InChIInChI=1S/C14H14BrN3O2S/c1-6-7(2)20-14(17-6)21-11-5-10-8(4-9(11)15)12(16-3)13(19)18-10/h4-5,12,16H,1-3H3,(H,18,19)
InChIKeyPSHSUOVWXLVFBJ-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one

5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one (PubChem CID 106923290) has the molecular formula C14H14BrN3O2S and a molecular weight of 368.26 g/mol. Its IUPAC name is 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one
PubChem CID106923290
Molecular FormulaC14H14BrN3O2S
Molecular Weight368.26 g/mol
Exact Mass367.00
IUPAC Name5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one
SMILESCNC1C(=O)Nc2cc(Sc3nc(C)c(C)o3)c(Br)cc21
InChIInChI=1S/C14H14BrN3O2S/c1-6-7(2)20-14(17-6)21-11-5-10-8(4-9(11)15)12(16-3)13(19)18-10/h4-5,12,16H,1-3H3,(H,18,19)
InChIKeyPSHSUOVWXLVFBJ-UHFFFAOYSA-N
XLogP3.42
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one?
The IUPAC name of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one (CID 106923290) is 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one?
The canonical SMILES for 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one is CNC1C(=O)Nc2cc(Sc3nc(C)c(C)o3)c(Br)cc21.
What is the InChIKey of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one?
The InChIKey is PSHSUOVWXLVFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2S/c1-6-7(2)20-14(17-6)21-11-5-10-8(4-9(11)15)12(16-3)13(19)18-10/h4-5,12,16H,1-3H3,(H,18,19).
What are the key properties of 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one?
5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one has a molecular weight of 368.26 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(methylamino)-1,3-dihydroindol-2-one is sourced from PubChem (CID 106923290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).