N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide

C17H10Cl3N3O2S — CID 3416199

IUPACN-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESCC(=O)c1nn(-c2cc(Cl)c(Cl)cc2Cl)/c(=N/C(=O)c2ccccc2)s1
InChIInChI=1S/C17H10Cl3N3O2S/c1-9(24)16-22-23(14-8-12(19)11(18)7-13(14)20)17(26-16)21-15(25)10-5-3-2-4-6-10/h2-8H,1H3/b21-17-
InChIKeyLIYYELXIAOBAOS-FXBPSFAMSA-N
MW426.71 g/mol
LogP4.84
Rot. Bonds3

About N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide

N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide (PubChem CID 3416199) has the molecular formula C17H10Cl3N3O2S and a molecular weight of 426.71 g/mol. Its IUPAC name is N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
PubChem CID3416199
Molecular FormulaC17H10Cl3N3O2S
Molecular Weight426.71 g/mol
Exact Mass424.96
IUPAC NameN-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESCC(=O)c1nn(-c2cc(Cl)c(Cl)cc2Cl)/c(=N/C(=O)c2ccccc2)s1
InChIInChI=1S/C17H10Cl3N3O2S/c1-9(24)16-22-23(14-8-12(19)11(18)7-13(14)20)17(26-16)21-15(25)10-5-3-2-4-6-10/h2-8H,1H3/b21-17-
InChIKeyLIYYELXIAOBAOS-FXBPSFAMSA-N
XLogP4.84
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.71
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 4549044
1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone
CID 4152705
2-(5-acetyl-2-acetylimino-1,3,4-thiadiazol-3-yl)-N-hydroxybenzeneamine oxide
CID 163135654
2-methyl-N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]benzamide
CID 155514589
1-[4-(2,5-dichlorophenyl)-5-imino-1,3,4-thiadiazol-2-yl]ethanone
CID 4292212
[5-but-2-en-2-ylimino-4-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 142663103
N-[5-(4-chlorophenyl)-3-(4-nitrophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
CID 12706527
N-(3-ethyl-5-ethylsulfanyl-1,3,4-thiadiazol-2-ylidene)benzamide
CID 15529557
N-[5-(2-bromoacetyl)-3-[4-(1-methylbenzimidazol-2-yl)-3-methylsulfanyl-1-phenylpyrazol-5-yl]-1,3,4-thiadiazol-2-ylidene]benzamide
CID 139231853
3-(2,4,5-trichlorophenyl)benzotriazole-5-carboxylic acid
CID 82770771
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
4-acetyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2104756

Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The IUPAC name of N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide (CID 3416199) is N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The canonical SMILES for N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide is CC(=O)c1nn(-c2cc(Cl)c(Cl)cc2Cl)/c(=N/C(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The InChIKey is LIYYELXIAOBAOS-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H10Cl3N3O2S/c1-9(24)16-22-23(14-8-12(19)11(18)7-13(14)20)17(26-16)21-15(25)10-5-3-2-4-6-10/h2-8H,1H3/b21-17-.
What are the key properties of N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide has a molecular weight of 426.71 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-3-(2,4,5-trichlorophenyl)-1,3,4-thiadiazol-2-ylidene]benzamide is sourced from PubChem (CID 3416199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).