2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride

C19H22BrClN2O2S — CID 169426296

IUPAC2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride
SMILESCc1cc(C(=O)Cc2cc(Br)cc(C3(C)CCSC(N)=N3)c2)c(C)o1.Cl
InChIInChI=1S/C19H21BrN2O2S.ClH/c1-11-6-16(12(2)24-11)17(23)9-13-7-14(10-15(20)8-13)19(3)4-5-25-18(21)22-19;/h6-8,10H,4-5,9H2,1-3H3,(H2,21,22);1H
InChIKeyPEXGDHGLNFBMQM-UHFFFAOYSA-N
MW457.82 g/mol
LogP5.17
Rot. Bonds4

About 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride

2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride (PubChem CID 169426296) has the molecular formula C19H22BrClN2O2S and a molecular weight of 457.82 g/mol. Its IUPAC name is 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride
PubChem CID169426296
Molecular FormulaC19H22BrClN2O2S
Molecular Weight457.82 g/mol
Exact Mass456.03
IUPAC Name2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride
SMILESCc1cc(C(=O)Cc2cc(Br)cc(C3(C)CCSC(N)=N3)c2)c(C)o1.Cl
InChIInChI=1S/C19H21BrN2O2S.ClH/c1-11-6-16(12(2)24-11)17(23)9-13-7-14(10-15(20)8-13)19(3)4-5-25-18(21)22-19;/h6-8,10H,4-5,9H2,1-3H3,(H2,21,22);1H
InChIKeyPEXGDHGLNFBMQM-UHFFFAOYSA-N
XLogP5.17
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.82
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride?
The IUPAC name of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride (CID 169426296) is 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride?
The canonical SMILES for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride is Cc1cc(C(=O)Cc2cc(Br)cc(C3(C)CCSC(N)=N3)c2)c(C)o1.Cl.
What is the InChIKey of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride?
The InChIKey is PEXGDHGLNFBMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O2S.ClH/c1-11-6-16(12(2)24-11)17(23)9-13-7-14(10-15(20)8-13)19(3)4-5-25-18(21)22-19;/h6-8,10H,4-5,9H2,1-3H3,(H2,21,22);1H.
What are the key properties of 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride?
2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride has a molecular weight of 457.82 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl)-5-bromophenyl]-1-(2,5-dimethylfuran-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 169426296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).