1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide

C13H12BrN3O2S2 — CID 145018681

IUPAC1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
SMILESCC(=O)N1CCc2cc(Br)c(S(=O)Nc3nccs3)cc21
InChIInChI=1S/C13H12BrN3O2S2/c1-8(18)17-4-2-9-6-10(14)12(7-11(9)17)21(19)16-13-15-3-5-20-13/h3,5-7H,2,4H2,1H3,(H,15,16)
InChIKeyXAJWDLIFZQRDMU-UHFFFAOYSA-N
MW386.30 g/mol
LogP2.95
Rot. Bonds3

About 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide

1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide (PubChem CID 145018681) has the molecular formula C13H12BrN3O2S2 and a molecular weight of 386.30 g/mol. Its IUPAC name is 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide.

Molecular Properties

Compound Name1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
PubChem CID145018681
Molecular FormulaC13H12BrN3O2S2
Molecular Weight386.30 g/mol
Exact Mass384.96
IUPAC Name1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
SMILESCC(=O)N1CCc2cc(Br)c(S(=O)Nc3nccs3)cc21
InChIInChI=1S/C13H12BrN3O2S2/c1-8(18)17-4-2-9-6-10(14)12(7-11(9)17)21(19)16-13-15-3-5-20-13/h3,5-7H,2,4H2,1H3,(H,15,16)
InChIKeyXAJWDLIFZQRDMU-UHFFFAOYSA-N
XLogP2.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetyl-5-chloro-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide
CID 145018701
1-acetyl-5-chloro-N-pyridin-2-yl-2,3-dihydroindole-6-sulfinamide
CID 145018712
N-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]acetamide
CID 118906182
1-acetyl-5-bromo-2,3-dihydroindole-6-carbaldehyde
CID 60758043
1-(5,6-dihydrothieno[3,2-f]indol-7-yl)ethanone
CID 54513861
2-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonylamino]-3-methyl-N-(1,3-thiazol-2-yl)butanamide
CID 5322974
1-acetyl-5-bromo-2,3-dihydroindole-6-sulfonamide
CID 55151149
(1-acetyl-5-bromo-2,3-dihydroindol-6-yl) thiohypochlorite
CID 145018684
(3Z)-N'-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfinyl]-3-ethenylhexa-3,5-dienimidamide
CID 145233132
1-(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)propan-1-one
CID 43164765
sodium 1-acetyl-6-chloro-2,3-dihydroindole-5-sulfinate
CID 165449431
4-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-4-oxo-N-(1,3-thiazol-2-yl)butanamide
CID 133072645

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide?
The IUPAC name of 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide (CID 145018681) is 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide.
What is the SMILES notation for 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide?
The canonical SMILES for 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide is CC(=O)N1CCc2cc(Br)c(S(=O)Nc3nccs3)cc21.
What is the InChIKey of 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide?
The InChIKey is XAJWDLIFZQRDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2S2/c1-8(18)17-4-2-9-6-10(14)12(7-11(9)17)21(19)16-13-15-3-5-20-13/h3,5-7H,2,4H2,1H3,(H,15,16).
What are the key properties of 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide?
1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide has a molecular weight of 386.30 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-bromo-N-(1,3-thiazol-2-yl)-2,3-dihydroindole-6-sulfinamide is sourced from PubChem (CID 145018681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).