2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

C16H15BrN2OS — CID 11682056

IUPAC2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2ccccc2n1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h2-9,17H,10H2,1H3;1H/b17-16-;
InChIKeyDKEFGNWVXSDGQH-XYJRJTJESA-N
MW363.28 g/mol
LogP3.95
Rot. Bonds3

About 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 11682056) has the molecular formula C16H15BrN2OS and a molecular weight of 363.28 g/mol. Its IUPAC name is 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID11682056
Molecular FormulaC16H15BrN2OS
Molecular Weight363.28 g/mol
Exact Mass362.01
IUPAC Name2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2ccccc2n1CC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h2-9,17H,10H2,1H3;1H/b17-16-;
InChIKeyDKEFGNWVXSDGQH-XYJRJTJESA-N
XLogP3.95
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 2313020
2-(2-imino-1,3-benzothiazol-3-yl)acetohydrazide
CID 3076156
3-ethyl-1,3-benzothiazol-2-imine;4-methylbenzenesulfonic acid
CID 86261727
2-(3-amino-2-iminobenzimidazol-1-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 23724302
methyl 2-(2-imino-6-methyl-1,3-benzothiazol-3-yl)acetate;hydrobromide
CID 71778886
2-(5-ethyl-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 17036812
3-benzyl-1,3-benzothiazol-2-imine
CID 677566
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;N-[3-[2-(4-methylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylidene]acetamide;hydrobromide
CID 167678091
ethyl (2R)-2-(2-imino-1,3-benzothiazol-3-yl)propanoate
CID 129411918
1-[[2-(2-imino-1,3-benzothiazol-3-yl)acetyl]amino]-3-prop-2-enylthiourea
CID 3377705
2-[2-imino-3-(2-morpholin-4-ylethyl)benzimidazol-1-yl]-1-(4-methylphenyl)ethanone
CID 1125264
2-(2-methylbenzimidazol-1-yl)-1-(4-methylphenyl)ethanone
CID 39917000

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (CID 11682056) is 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\sc2ccccc2n1CC(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is DKEFGNWVXSDGQH-XYJRJTJESA-N. The full InChI is InChI=1S/C16H14N2OS.BrH/c1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h2-9,17H,10H2,1H3;1H/b17-16-;.
What are the key properties of 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 363.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 11682056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).