1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone

C17H12Cl2N4OS — CID 4152705

IUPAC1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2cc(Cl)ccc2Cl)c(=NN=Cc2ccccc2)s1
InChIInChI=1S/C17H12Cl2N4OS/c1-11(24)16-22-23(15-9-13(18)7-8-14(15)19)17(25-16)21-20-10-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyJURLZWXNZKXZIK-UHFFFAOYSA-N
MW391.28 g/mol
LogP4.38
Rot. Bonds4

About 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone

1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 4152705) has the molecular formula C17H12Cl2N4OS and a molecular weight of 391.28 g/mol. Its IUPAC name is 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID4152705
Molecular FormulaC17H12Cl2N4OS
Molecular Weight391.28 g/mol
Exact Mass390.01
IUPAC Name1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)c1nn(-c2cc(Cl)ccc2Cl)c(=NN=Cc2ccccc2)s1
InChIInChI=1S/C17H12Cl2N4OS/c1-11(24)16-22-23(15-9-13(18)7-8-14(15)19)17(25-16)21-20-10-12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyJURLZWXNZKXZIK-UHFFFAOYSA-N
XLogP4.38
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.28
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone (CID 4152705) is 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone is CC(=O)c1nn(-c2cc(Cl)ccc2Cl)c(=NN=Cc2ccccc2)s1.
What is the InChIKey of 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is JURLZWXNZKXZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4OS/c1-11(24)16-22-23(15-9-13(18)7-8-14(15)19)17(25-16)21-20-10-12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone?
1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 391.28 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzylidenehydrazinylidene)-4-(2,5-dichlorophenyl)-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 4152705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).