[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

C25H19N5O4S — CID 3841025

IUPAC[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1
InChIInChI=1S/C25H19N5O4S/c1-16-6-5-9-19(14-16)24(33)34-20-12-10-17(11-13-20)15-26-28-22(32)21(31)27-25-30-29-23(35-25)18-7-3-2-4-8-18/h2-15H,1H3,(H,28,32)(H,27,30,31)
InChIKeyQEWRAMMKTSENME-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.82
Rot. Bonds6

About [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate

[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (PubChem CID 3841025) has the molecular formula C25H19N5O4S and a molecular weight of 485.53 g/mol. Its IUPAC name is [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
PubChem CID3841025
Molecular FormulaC25H19N5O4S
Molecular Weight485.53 g/mol
Exact Mass485.12
IUPAC Name[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1
InChIInChI=1S/C25H19N5O4S/c1-16-6-5-9-19(14-16)24(33)34-20-12-10-17(11-13-20)15-26-28-22(32)21(31)27-25-30-29-23(35-25)18-7-3-2-4-8-18/h2-15H,1H3,(H,28,32)(H,27,30,31)
InChIKeyQEWRAMMKTSENME-UHFFFAOYSA-N
XLogP3.82
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(Z)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6185422
N'-[(Z)-(4-methylphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 6261906
[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3857294
[4-[(Z)-[[2-(2-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6283934
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003
N'-[(4-chlorophenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3709112
[4-[[[2-(4-ethoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3857107
[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4232293
N'-[(E)-(2-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 135678785
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3098495
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3740973
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The IUPAC name of [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate (CID 3841025) is [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The canonical SMILES for [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc(C=NNC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1.
What is the InChIKey of [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
The InChIKey is QEWRAMMKTSENME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O4S/c1-16-6-5-9-19(14-16)24(33)34-20-12-10-17(11-13-20)15-26-28-22(32)21(31)27-25-30-29-23(35-25)18-7-3-2-4-8-18/h2-15H,1H3,(H,28,32)(H,27,30,31).
What are the key properties of [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate?
[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate has a molecular weight of 485.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate is sourced from PubChem (CID 3841025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).