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

C34H39BrN4O3S2 — CID 167678091

IUPAC2-(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
SMILESBr.CC(=O)/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCC2.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCC2
InChIInChI=1S/C18H20N2O2S.C16H18N2OS.BrH/c1-12-7-9-14(10-8-12)16(22)11-20-15-5-3-4-6-17(15)23-18(20)19-13(2)21;1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h7-10H,3-6,11H2,1-2H3;6-9,17H,2-5,10H2,1H3;1H/b19-18-;17-16-;
InChIKeyOLUFYOINJOBOIF-LGPPOULJSA-N
MW695.75 g/mol
LogP6.74
Rot. Bonds6

About 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

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 (PubChem CID 167678091) has the molecular formula C34H39BrN4O3S2 and a molecular weight of 695.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID167678091
Molecular FormulaC34H39BrN4O3S2
Molecular Weight695.75 g/mol
Exact Mass694.16
IUPAC Name2-(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
SMILESBr.CC(=O)/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCC2.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCC2
InChIInChI=1S/C18H20N2O2S.C16H18N2OS.BrH/c1-12-7-9-14(10-8-12)16(22)11-20-15-5-3-4-6-17(15)23-18(20)19-13(2)21;1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h7-10H,3-6,11H2,1-2H3;6-9,17H,2-5,10H2,1H3;1H/b19-18-;17-16-;
InChIKeyOLUFYOINJOBOIF-LGPPOULJSA-N
XLogP6.74
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.75
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Br.CC(=O)/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCC2.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CCCC2.
What is the InChIKey of 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?
The InChIKey is OLUFYOINJOBOIF-LGPPOULJSA-N. The full InChI is InChI=1S/C18H20N2O2S.C16H18N2OS.BrH/c1-12-7-9-14(10-8-12)16(22)11-20-15-5-3-4-6-17(15)23-18(20)19-13(2)21;1-11-6-8-12(9-7-11)14(19)10-18-13-4-2-3-5-15(13)20-16(18)17;/h7-10H,3-6,11H2,1-2H3;6-9,17H,2-5,10H2,1H3;1H/b19-18-;17-16-;.
What are the key properties of 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?
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 has a molecular weight of 695.75 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167678091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).