(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone

C17H9BrF2N2OS — CID 1046642

IUPAC(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone
SMILESCc1c(C(=O)c2ccc(Br)cc2)sc2nc3cc(F)c(F)cc3n12
InChIInChI=1S/C17H9BrF2N2OS/c1-8-16(15(23)9-2-4-10(18)5-3-9)24-17-21-13-6-11(19)12(20)7-14(13)22(8)17/h2-7H,1H3
InChIKeyVFVDTMVGMZXTKS-UHFFFAOYSA-N
MW407.24 g/mol
LogP5.13
Rot. Bonds2

About (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone

(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone (PubChem CID 1046642) has the molecular formula C17H9BrF2N2OS and a molecular weight of 407.24 g/mol. Its IUPAC name is (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone
PubChem CID1046642
Molecular FormulaC17H9BrF2N2OS
Molecular Weight407.24 g/mol
Exact Mass405.96
IUPAC Name(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone
SMILESCc1c(C(=O)c2ccc(Br)cc2)sc2nc3cc(F)c(F)cc3n12
InChIInChI=1S/C17H9BrF2N2OS/c1-8-16(15(23)9-2-4-10(18)5-3-9)24-17-21-13-6-11(19)12(20)7-14(13)22(8)17/h2-7H,1H3
InChIKeyVFVDTMVGMZXTKS-UHFFFAOYSA-N
XLogP5.13
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.24
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone?
The IUPAC name of (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone (CID 1046642) is (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone is Cc1c(C(=O)c2ccc(Br)cc2)sc2nc3cc(F)c(F)cc3n12.
What is the InChIKey of (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone?
The InChIKey is VFVDTMVGMZXTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF2N2OS/c1-8-16(15(23)9-2-4-10(18)5-3-9)24-17-21-13-6-11(19)12(20)7-14(13)22(8)17/h2-7H,1H3.
What are the key properties of (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone?
(4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone has a molecular weight of 407.24 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(6,7-difluoro-1-methyl-[1,3]thiazolo[3,2-a]benzimidazol-2-yl)methanone is sourced from PubChem (CID 1046642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).