N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C19H17N5O5S — CID 136861921

IUPACN-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3ccc(O)c(O)c3)s2)cc1
InChIInChI=1S/C19H17N5O5S/c1-29-13-5-3-12(4-6-13)18(28)21-19-24-23-17(30-19)9-16(27)22-20-10-11-2-7-14(25)15(26)8-11/h2-8,10,25-26H,9H2,1H3,(H,22,27)(H,21,24,28)/b20-10-
InChIKeyQUOISSHGVTWXBG-JMIUGGIZSA-N
MW427.44 g/mol
LogP1.90
Rot. Bonds7

About N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 136861921) has the molecular formula C19H17N5O5S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID136861921
Molecular FormulaC19H17N5O5S
Molecular Weight427.44 g/mol
Exact Mass427.10
IUPAC NameN-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3ccc(O)c(O)c3)s2)cc1
InChIInChI=1S/C19H17N5O5S/c1-29-13-5-3-12(4-6-13)18(28)21-19-24-23-17(30-19)9-16(27)22-20-10-11-2-7-14(25)15(26)8-11/h2-8,10,25-26H,9H2,1H3,(H,22,27)(H,21,24,28)/b20-10-
InChIKeyQUOISSHGVTWXBG-JMIUGGIZSA-N
XLogP1.90
TPSA146.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-[5-[2-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104795
N-[5-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 135821757
N-[5-[2-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 135495607
N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 3104799
4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6883663
4-methoxy-N-[5-[2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6870752
N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 5178873
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135444070
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-[(3,4-dihydroxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5065376

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 136861921) is N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3ccc(O)c(O)c3)s2)cc1.
What is the InChIKey of N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is QUOISSHGVTWXBG-JMIUGGIZSA-N. The full InChI is InChI=1S/C19H17N5O5S/c1-29-13-5-3-12(4-6-13)18(28)21-19-24-23-17(30-19)9-16(27)22-20-10-11-2-7-14(25)15(26)8-11/h2-8,10,25-26H,9H2,1H3,(H,22,27)(H,21,24,28)/b20-10-.
What are the key properties of N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 427.44 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 136861921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).