N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

C19H17N5O3S — CID 135444070

IUPACN-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3)s2)cc1
InChIInChI=1S/C19H17N5O3S/c1-12-2-6-14(7-3-12)18(27)21-19-24-23-17(28-19)10-16(26)22-20-11-13-4-8-15(25)9-5-13/h2-9,11,25H,10H2,1H3,(H,22,26)(H,21,24,27)/b20-11+
InChIKeyWGRINABOELAGDC-RGVLZGJSSA-N
MW395.44 g/mol
LogP2.50
Rot. Bonds6

About N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide

N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (PubChem CID 135444070) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
PubChem CID135444070
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC NameN-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3)s2)cc1
InChIInChI=1S/C19H17N5O3S/c1-12-2-6-14(7-3-12)18(27)21-19-24-23-17(28-19)10-16(26)22-20-11-13-4-8-15(25)9-5-13/h2-9,11,25H,10H2,1H3,(H,22,26)(H,21,24,27)/b20-11+
InChIKeyWGRINABOELAGDC-RGVLZGJSSA-N
XLogP2.50
TPSA116.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

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-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 136663460
N-[5-[2-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135949772
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-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 3886861
N-[5-[2-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135614148
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-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4031392
[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-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 4673187
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The IUPAC name of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide (CID 135444070) is N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)cc3)s2)cc1.
What is the InChIKey of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
The InChIKey is WGRINABOELAGDC-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-12-2-6-14(7-3-12)18(27)21-19-24-23-17(28-19)10-16(26)22-20-11-13-4-8-15(25)9-5-13/h2-9,11,25H,10H2,1H3,(H,22,26)(H,21,24,27)/b20-11+.
What are the key properties of N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide?
N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide has a molecular weight of 395.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 135444070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).