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

C27H22ClN5O5S — CID 6868530

IUPAC[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O5S/c1-16-3-6-18(7-4-16)25(35)30-27-33-32-24(39-27)14-23(34)31-29-15-17-5-12-21(22(13-17)37-2)38-26(36)19-8-10-20(28)11-9-19/h3-13,15H,14H2,1-2H3,(H,31,34)(H,30,33,35)/b29-15+
InChIKeyZDPSOEPOXVAJHV-WKULSOCRSA-N
MW564.02 g/mol
LogP4.67
Rot. Bonds9

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

[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6868530) has the molecular formula C27H22ClN5O5S and a molecular weight of 564.02 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6868530
Molecular FormulaC27H22ClN5O5S
Molecular Weight564.02 g/mol
Exact Mass563.10
IUPAC Name[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCOc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22ClN5O5S/c1-16-3-6-18(7-4-16)25(35)30-27-33-32-24(39-27)14-23(34)31-29-15-17-5-12-21(22(13-17)37-2)38-26(36)19-8-10-20(28)11-9-19/h3-13,15H,14H2,1-2H3,(H,31,34)(H,30,33,35)/b29-15+
InChIKeyZDPSOEPOXVAJHV-WKULSOCRSA-N
XLogP4.67
TPSA131.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.02
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 5225618
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135444070
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
4-methyl-N-[5-[2-oxo-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6083482
N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 135495607
[4-[(Z)-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 6036190
[2-methoxy-4-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4232293
[2-methoxy-4-[[[2-[(4-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dichlorobenzoate
CID 3738344
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3359143
N-[5-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 6868330
[2-methoxy-4-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 4248850
[2-methoxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 1002031

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6868530) is [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is COc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc(C)cc3)s2)ccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is ZDPSOEPOXVAJHV-WKULSOCRSA-N. The full InChI is InChI=1S/C27H22ClN5O5S/c1-16-3-6-18(7-4-16)25(35)30-27-33-32-24(39-27)14-23(34)31-29-15-17-5-12-21(22(13-17)37-2)38-26(36)19-8-10-20(28)11-9-19/h3-13,15H,14H2,1-2H3,(H,31,34)(H,30,33,35)/b29-15+.
What are the key properties of [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 564.02 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 6868530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).