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

C19H16BrN5O2S — CID 3886861

IUPACN-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C19H16BrN5O2S/c1-12-3-2-4-14(9-12)18(27)22-19-25-24-17(28-19)10-16(26)23-21-11-13-5-7-15(20)8-6-13/h2-9,11H,10H2,1H3,(H,23,26)(H,22,25,27)
InChIKeyNKUNBTQMSSWZTQ-UHFFFAOYSA-N
MW458.34 g/mol
LogP3.55
Rot. Bonds6

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

N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (PubChem CID 3886861) has the molecular formula C19H16BrN5O2S and a molecular weight of 458.34 g/mol. Its IUPAC name is N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
PubChem CID3886861
Molecular FormulaC19H16BrN5O2S
Molecular Weight458.34 g/mol
Exact Mass457.02
IUPAC NameN-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccc(Br)cc3)s2)c1
InChIInChI=1S/C19H16BrN5O2S/c1-12-3-2-4-14(9-12)18(27)22-19-25-24-17(28-19)10-16(26)23-21-11-13-5-7-15(20)8-6-13/h2-9,11H,10H2,1H3,(H,23,26)(H,22,25,27)
InChIKeyNKUNBTQMSSWZTQ-UHFFFAOYSA-N
XLogP3.55
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 136663460
N-[5-[2-[(2Z)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 124544550
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-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 135949772
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-[2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 4031392
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690
N-[5-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100784
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-[2-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 3717615
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The IUPAC name of N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide (CID 3886861) is N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccc(Br)cc3)s2)c1.
What is the InChIKey of N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
The InChIKey is NKUNBTQMSSWZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S/c1-12-3-2-4-14(9-12)18(27)22-19-25-24-17(28-19)10-16(26)23-21-11-13-5-7-15(20)8-6-13/h2-9,11H,10H2,1H3,(H,23,26)(H,22,25,27).
What are the key properties of N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide?
N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide has a molecular weight of 458.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 3886861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).