ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate

C19H18N4O3S — CID 177437468

IUPACethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/NC(=O)c2ccccc2)s1
InChIInChI=1S/C19H18N4O3S/c1-3-26-18(25)17-22-23(15-11-9-13(2)10-12-15)19(27-17)21-20-16(24)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,24)/b21-19-
InChIKeyVHWQKNHUROBPKE-VZCXRCSSSA-N
MW382.45 g/mol
LogP2.66
Rot. Bonds5

About ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate

ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate (PubChem CID 177437468) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
PubChem CID177437468
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/NC(=O)c2ccccc2)s1
InChIInChI=1S/C19H18N4O3S/c1-3-26-18(25)17-22-23(15-11-9-13(2)10-12-15)19(27-17)21-20-16(24)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,24)/b21-19-
InChIKeyVHWQKNHUROBPKE-VZCXRCSSSA-N
XLogP2.66
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-acetylimino-4-(4-bromophenyl)-1,3,4-thiadiazole-2-carboxylate
CID 1193890
ethyl 5-acetylimino-4-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxylate
CID 698440
ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
CID 2761332
[5-but-2-en-2-ylimino-4-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanone
CID 142663103
ethyl benzoate;toluene
CID 23150750
4-[(5E)-5-(benzoylhydrazinylidene)-4-methyl-1,3,4-thiadiazol-2-yl]benzenesulfonyl fluoride
CID 6092810
ethyl (NE)-N-(5-benzamido-3-methyl-1,3,4-thiadiazol-2-ylidene)carbamate
CID 10638343
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
CID 134106872
ethyl 5-benzamido-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 3639936
ethyl 1-(4-methylphenyl)-3-phenylpyrazolo[4,3-c]quinoline-8-carboxylate
CID 20852512
ethyl 5-(benzoylcarbamothioylamino)-1-phenylpyrazole-3-carboxylate
CID 59001357
ethyl 1-(4-methylphenyl)-6-oxo-4-[[2-(trifluoromethyl)benzoyl]amino]pyridazine-3-carboxylate
CID 16839491

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate (CID 177437468) is ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2ccc(C)cc2)/c(=N/NC(=O)c2ccccc2)s1.
What is the InChIKey of ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is VHWQKNHUROBPKE-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-3-26-18(25)17-22-23(15-11-9-13(2)10-12-15)19(27-17)21-20-16(24)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,20,24)/b21-19-.
What are the key properties of ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate?
ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-(benzoylhydrazinylidene)-4-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 177437468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).