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

C25H18ClN5O5S — CID 4232293

IUPAC[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O5S/c1-35-20-13-15(7-12-19(20)36-24(34)17-8-10-18(26)11-9-17)14-27-29-22(33)21(32)28-25-31-30-23(37-25)16-5-3-2-4-6-16/h2-14H,1H3,(H,29,33)(H,28,31,32)
InChIKeyRMOPZTSKFOBCOE-UHFFFAOYSA-N
MW535.97 g/mol
LogP4.18
Rot. Bonds7

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

[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 4232293) has the molecular formula C25H18ClN5O5S and a molecular weight of 535.97 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID4232293
Molecular FormulaC25H18ClN5O5S
Molecular Weight535.97 g/mol
Exact Mass535.07
IUPAC Name[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(C=NNC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H18ClN5O5S/c1-35-20-13-15(7-12-19(20)36-24(34)17-8-10-18(26)11-9-17)14-27-29-22(33)21(32)28-25-31-30-23(37-25)16-5-3-2-4-6-16/h2-14H,1H3,(H,29,33)(H,28,31,32)
InChIKeyRMOPZTSKFOBCOE-UHFFFAOYSA-N
XLogP4.18
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.97
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N'-[(4-chlorophenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3709112
[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3857294
[4-[[[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4129697
[4-[(E)-[(2-anilino-2-oxoacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 51060495
[2-methoxy-4-[(E)-(phenylhydrazinylidene)methyl]phenyl] 4-chlorobenzoate
CID 110340983
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 41271341
[2-methoxy-4-[[[2-(2-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 5061274
N'-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)oxamide
CID 3740973
[4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3841025
[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6868530
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 4232293) is [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(C=NNC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is RMOPZTSKFOBCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O5S/c1-35-20-13-15(7-12-19(20)36-24(34)17-8-10-18(26)11-9-17)14-27-29-22(33)21(32)28-25-31-30-23(37-25)16-5-3-2-4-6-16/h2-14H,1H3,(H,29,33)(H,28,31,32).
What are the key properties of [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 535.97 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4232293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).