2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

C17H21BrN2OS — CID 11545392

IUPAC2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCCC2
InChIInChI=1S/C17H20N2OS.BrH/c1-12-7-9-13(10-8-12)15(20)11-19-14-5-3-2-4-6-16(14)21-17(19)18;/h7-10,18H,2-6,11H2,1H3;1H/b18-17-;
InChIKeyKOTDACBCOYPTLH-YBFBCAGJSA-N
MW381.34 g/mol
LogP4.07
Rot. Bonds3

About 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 11545392) has the molecular formula C17H21BrN2OS and a molecular weight of 381.34 g/mol. Its IUPAC name is 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID11545392
Molecular FormulaC17H21BrN2OS
Molecular Weight381.34 g/mol
Exact Mass380.06
IUPAC Name2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCCC2
InChIInChI=1S/C17H20N2OS.BrH/c1-12-7-9-13(10-8-12)15(20)11-19-14-5-3-2-4-6-16(14)21-17(19)18;/h7-10,18H,2-6,11H2,1H3;1H/b18-17-;
InChIKeyKOTDACBCOYPTLH-YBFBCAGJSA-N
XLogP4.07
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (CID 11545392) is 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCCC2.
What is the InChIKey of 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is KOTDACBCOYPTLH-YBFBCAGJSA-N. The full InChI is InChI=1S/C17H20N2OS.BrH/c1-12-7-9-13(10-8-12)15(20)11-19-14-5-3-2-4-6-16(14)21-17(19)18;/h7-10,18H,2-6,11H2,1H3;1H/b18-17-;.
What are the key properties of 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 381.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 11545392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).