3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole

C18H16Br2N2OS — CID 18558942

IUPAC3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole
SMILESCCOc1cc2c(cc1Br)nc1n2C(c2ccccc2)C(Br)CS1
InChIInChI=1S/C18H16Br2N2OS/c1-2-23-16-9-15-14(8-12(16)19)21-18-22(15)17(13(20)10-24-18)11-6-4-3-5-7-11/h3-9,13,17H,2,10H2,1H3
InChIKeyQXCJGZTYLWTZSR-UHFFFAOYSA-N
MW468.21 g/mol
LogP5.66
Rot. Bonds3

About 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole

3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole (PubChem CID 18558942) has the molecular formula C18H16Br2N2OS and a molecular weight of 468.21 g/mol. Its IUPAC name is 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole.

Molecular Properties

Compound Name3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole
PubChem CID18558942
Molecular FormulaC18H16Br2N2OS
Molecular Weight468.21 g/mol
Exact Mass465.94
IUPAC Name3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole
SMILESCCOc1cc2c(cc1Br)nc1n2C(c2ccccc2)C(Br)CS1
InChIInChI=1S/C18H16Br2N2OS/c1-2-23-16-9-15-14(8-12(16)19)21-18-22(15)17(13(20)10-24-18)11-6-4-3-5-7-11/h3-9,13,17H,2,10H2,1H3
InChIKeyQXCJGZTYLWTZSR-UHFFFAOYSA-N
XLogP5.66
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.21
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole?
The IUPAC name of 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole (CID 18558942) is 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole.
What is the SMILES notation for 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole?
The canonical SMILES for 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole is CCOc1cc2c(cc1Br)nc1n2C(c2ccccc2)C(Br)CS1.
What is the InChIKey of 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole?
The InChIKey is QXCJGZTYLWTZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2N2OS/c1-2-23-16-9-15-14(8-12(16)19)21-18-22(15)17(13(20)10-24-18)11-6-4-3-5-7-11/h3-9,13,17H,2,10H2,1H3.
What are the key properties of 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole?
3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole has a molecular weight of 468.21 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-7-ethoxy-4-phenyl-3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazole is sourced from PubChem (CID 18558942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).