2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide

C17H15BrClN3O2S — CID 17037441

IUPAC2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc(-c2ccccc2Cl)nn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H14ClN3O2S.BrH/c1-23-12-8-6-11(7-9-12)15(22)10-21-17(19)24-16(20-21)13-4-2-3-5-14(13)18;/h2-9,19H,10H2,1H3;1H/b19-17-;
InChIKeyQLTNEVKAYOVHAV-HGMLFDQWSA-N
MW440.75 g/mol
LogP4.21
Rot. Bonds5

About 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide

2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide (PubChem CID 17037441) has the molecular formula C17H15BrClN3O2S and a molecular weight of 440.75 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
PubChem CID17037441
Molecular FormulaC17H15BrClN3O2S
Molecular Weight440.75 g/mol
Exact Mass438.98
IUPAC Name2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc(-c2ccccc2Cl)nn1CC(=O)c1ccc(OC)cc1
InChIInChI=1S/C17H14ClN3O2S.BrH/c1-23-12-8-6-11(7-9-12)15(22)10-21-17(19)24-16(20-21)13-4-2-3-5-14(13)18;/h2-9,19H,10H2,1H3;1H/b19-17-;
InChIKeyQLTNEVKAYOVHAV-HGMLFDQWSA-N
XLogP4.21
TPSA67.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.75
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide with MolForge

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Related Compounds

2-(5-bromo-2-imino-1,3,4-thiadiazol-3-yl)-1-(4-methoxyphenyl)ethanone
CID 1493620
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(4-methoxyphenyl)ethanone
CID 62129687
2-(2-imino-1,3-thiazol-3-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 44789313
2-[4-(2-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 51056466
2-(6-imino-2,4-dimethylpyrimidin-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17369955
4,5-dichloro-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 7419620
2-(2-chlorophenyl)sulfanyl-1-(4-methoxyphenyl)ethanone
CID 43412223
6-methoxy-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 105061881
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 8011882
2-(4,5-dimethyl-2H-1,3-thiazol-3-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 173113547
2-[(2-chlorophenyl)methylsulfanyl]-1-(4-methoxyphenyl)ethanone
CID 103289071
1-(2-chlorophenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 1433738

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The IUPAC name of 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide (CID 17037441) is 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide is Br.[H]/N=c1\sc(-c2ccccc2Cl)nn1CC(=O)c1ccc(OC)cc1.
What is the InChIKey of 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
The InChIKey is QLTNEVKAYOVHAV-HGMLFDQWSA-N. The full InChI is InChI=1S/C17H14ClN3O2S.BrH/c1-23-12-8-6-11(7-9-12)15(22)10-21-17(19)24-16(20-21)13-4-2-3-5-14(13)18;/h2-9,19H,10H2,1H3;1H/b19-17-;.
What are the key properties of 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide?
2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide has a molecular weight of 440.75 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)-2-imino-1,3,4-thiadiazol-3-yl]-1-(4-methoxyphenyl)ethanone;hydrobromide is sourced from PubChem (CID 17037441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).