1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone

C12H10Cl2N2OS — CID 56594983

IUPAC1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone
SMILES[H]/N=c1\sc(C(C)=O)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2OS/c1-6-11(7(2)17)18-12(15)16(6)8-3-4-9(13)10(14)5-8/h3-5,15H,1-2H3/b15-12-
InChIKeyJTPULYFXOVHYGV-QINSGFPZSA-N
MW301.20 g/mol
LogP3.84
Rot. Bonds2

About 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone

1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone (PubChem CID 56594983) has the molecular formula C12H10Cl2N2OS and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone
PubChem CID56594983
Molecular FormulaC12H10Cl2N2OS
Molecular Weight301.20 g/mol
Exact Mass299.99
IUPAC Name1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone
SMILES[H]/N=c1\sc(C(C)=O)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2N2OS/c1-6-11(7(2)17)18-12(15)16(6)8-3-4-9(13)10(14)5-8/h3-5,15H,1-2H3/b15-12-
InChIKeyJTPULYFXOVHYGV-QINSGFPZSA-N
XLogP3.84
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 53.84
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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Related Compounds

1-[4-(2,5-dichlorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
CID 4292212
4-acetyl-2-(3,4-dichlorophenyl)-3-methyl-1H-pyrazol-5-one
CID 71503599
1-[4-(3-hydroxyphenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
CID 4292209
1-[4-acetyl-1-(3-chloro-4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 69275411
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanol
CID 900416
1-(3,4-dichlorophenyl)-5-methyl-1,2,4-triazole-3-carboxylic acid
CID 43652270
[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 20983273
1-(3,4-dichlorophenyl)-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 13069714
1-(3,5-dichlorothiophen-2-yl)ethanone
CID 22143064
3-(3,4-dichlorophenyl)-2-methylbenzimidazole-5-carboxylic acid
CID 82770705
[2-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2403270
(1R,2R,6S,7R)-4-(3,4-dichlorophenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7244790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone (CID 56594983) is 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone is [H]/N=c1\sc(C(C)=O)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone?
The InChIKey is JTPULYFXOVHYGV-QINSGFPZSA-N. The full InChI is InChI=1S/C12H10Cl2N2OS/c1-6-11(7(2)17)18-12(15)16(6)8-3-4-9(13)10(14)5-8/h3-5,15H,1-2H3/b15-12-.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone?
1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone has a molecular weight of 301.20 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-2-imino-4-methyl-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 56594983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).