2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide

C20H20BrClN2O3S — CID 45136118

IUPAC2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCS1)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClN2O3S.BrH/c21-15-3-5-16(6-4-15)23(20-22-8-1-11-27-20)13-17(24)14-2-7-18-19(12-14)26-10-9-25-18;/h2-7,12H,1,8-11,13H2;1H
InChIKeyAICLSXNDCSVMBM-UHFFFAOYSA-N
MW483.82 g/mol
LogP4.87
Rot. Bonds4

About 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide

2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide (PubChem CID 45136118) has the molecular formula C20H20BrClN2O3S and a molecular weight of 483.82 g/mol. Its IUPAC name is 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide
PubChem CID45136118
Molecular FormulaC20H20BrClN2O3S
Molecular Weight483.82 g/mol
Exact Mass482.01
IUPAC Name2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide
SMILESBr.O=C(CN(C1=NCCCS1)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H19ClN2O3S.BrH/c21-15-3-5-16(6-4-15)23(20-22-8-1-11-27-20)13-17(24)14-2-7-18-19(12-14)26-10-9-25-18;/h2-7,12H,1,8-11,13H2;1H
InChIKeyAICLSXNDCSVMBM-UHFFFAOYSA-N
XLogP4.87
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.82
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide with MolForge

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(5,6-dihydro-4H-1,3-thiazin-2-yl)amino]-1-(2-methylphenyl)ethanone
CID 4752978
1-(4-chlorophenyl)-2-[N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]ethanone
CID 45135434
2-[N-(5,6-dihydro-4H-1,3-thiazin-2-yl)-4-methoxyanilino]-1-(4-fluorophenyl)ethanone
CID 5302012
1-(4-chlorophenyl)-2-[4-chloro-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)anilino]ethanone;hydrobromide
CID 45135999
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-methyl-N-(2,3,4,5-tetrahydropyridin-6-yl)anilino]ethanone;hydrobromide
CID 45136166
2-(4-chlorophenyl)sulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 9011913
2-[4-bromo-N-(4,5-dihydro-1,3-thiazol-2-yl)anilino]-1-(4-fluorophenyl)ethanone
CID 45135393
2-(5-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 114967457
(4-chlorophenyl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 42967085
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 2090459

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide?
The IUPAC name of 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide (CID 45136118) is 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide?
The canonical SMILES for 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide is Br.O=C(CN(C1=NCCCS1)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide?
The InChIKey is AICLSXNDCSVMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S.BrH/c21-15-3-5-16(6-4-15)23(20-22-8-1-11-27-20)13-17(24)14-2-7-18-19(12-14)26-10-9-25-18;/h2-7,12H,1,8-11,13H2;1H.
What are the key properties of 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide?
2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide has a molecular weight of 483.82 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-N-(5,6-dihydro-4H-1,3-thiazin-2-yl)anilino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrobromide is sourced from PubChem (CID 45136118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).