N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

C19H16N6O6S — CID 135495607

IUPACN-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O
InChIInChI=1S/C19H16N6O6S/c1-31-15-8-11(2-7-14(15)26)10-20-22-16(27)9-17-23-24-19(32-17)21-18(28)12-3-5-13(6-4-12)25(29)30/h2-8,10,26H,9H2,1H3,(H,22,27)(H,21,24,28)/b20-10+
InChIKeyCKFQDBFVLWMKCN-KEBDBYFISA-N
MW456.44 g/mol
LogP2.11
Rot. Bonds8

About N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide

N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (PubChem CID 135495607) has the molecular formula C19H16N6O6S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
PubChem CID135495607
Molecular FormulaC19H16N6O6S
Molecular Weight456.44 g/mol
Exact Mass456.09
IUPAC NameN-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
SMILESCOc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O
InChIInChI=1S/C19H16N6O6S/c1-31-15-8-11(2-7-14(15)26)10-20-22-16(27)9-17-23-24-19(32-17)21-18(28)12-3-5-13(6-4-12)25(29)30/h2-8,10,26H,9H2,1H3,(H,22,27)(H,21,24,28)/b20-10+
InChIKeyCKFQDBFVLWMKCN-KEBDBYFISA-N
XLogP2.11
TPSA168.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 136861921
N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 137060023
N-[5-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-2-iodobenzamide
CID 137060127
[2-methoxy-4-[(E)-[[2-[5-[(4-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6868530
N-[5-[2-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 6868330
N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690
4-hydroxy-3-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 71537756
N-[(3,4-dimethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 771719
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135444070
N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104795
2-methyl-N-[5-[2-[(2E)-2-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 44660104
4-methyl-N-[5-[2-oxo-2-[(2Z)-2-(pyridin-4-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6083482

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide (CID 135495607) is N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is COc1cc(/C=N/NC(=O)Cc2nnc(NC(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O.
What is the InChIKey of N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
The InChIKey is CKFQDBFVLWMKCN-KEBDBYFISA-N. The full InChI is InChI=1S/C19H16N6O6S/c1-31-15-8-11(2-7-14(15)26)10-20-22-16(27)9-17-23-24-19(32-17)21-18(28)12-3-5-13(6-4-12)25(29)30/h2-8,10,26H,9H2,1H3,(H,22,27)(H,21,24,28)/b20-10+.
What are the key properties of N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide?
N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide has a molecular weight of 456.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 135495607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).