N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C27H21N5O3S — CID 3104799

IUPACN-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3c4ccccc4cc4ccccc34)s2)cc1
InChIInChI=1S/C27H21N5O3S/c1-35-20-12-10-17(11-13-20)26(34)29-27-32-31-25(36-27)15-24(33)30-28-16-23-21-8-4-2-6-18(21)14-19-7-3-5-9-22(19)23/h2-14,16H,15H2,1H3,(H,30,33)(H,29,32,34)
InChIKeyNKXGIZIPUFXGGI-UHFFFAOYSA-N
MW495.56 g/mol
LogP4.80
Rot. Bonds7

About N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 3104799) has the molecular formula C27H21N5O3S and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID3104799
Molecular FormulaC27H21N5O3S
Molecular Weight495.56 g/mol
Exact Mass495.14
IUPAC NameN-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3c4ccccc4cc4ccccc34)s2)cc1
InChIInChI=1S/C27H21N5O3S/c1-35-20-12-10-17(11-13-20)26(34)29-27-32-31-25(36-27)15-24(33)30-28-16-23-21-8-4-2-6-18(21)14-19-7-3-5-9-22(19)23/h2-14,16H,15H2,1H3,(H,30,33)(H,29,32,34)
InChIKeyNKXGIZIPUFXGGI-UHFFFAOYSA-N
XLogP4.80
TPSA105.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[(2Z)-2-benzylidenehydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 5440690
N-[5-[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 135821757
4-methoxy-N-[5-[2-[(2E)-2-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6870752
4-methoxy-N-[5-[2-oxo-2-[(2E)-2-(thiophen-2-ylmethylidene)hydrazinyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 6883663
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-[(2E)-2-[(4-fluorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 6868330
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-[(2-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1100780
N-[5-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 5178873
N-[5-[2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1087680
N-[5-[2-[2-[[2-[2-(4-cyclohexylphenoxy)ethoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 4005416
2-(5-amino-1,3,4-thiadiazol-2-yl)-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 5414413

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 3104799) is N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3c4ccccc4cc4ccccc34)s2)cc1.
What is the InChIKey of N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is NKXGIZIPUFXGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O3S/c1-35-20-12-10-17(11-13-20)26(34)29-27-32-31-25(36-27)15-24(33)30-28-16-23-21-8-4-2-6-18(21)14-19-7-3-5-9-22(19)23/h2-14,16H,15H2,1H3,(H,30,33)(H,29,32,34).
What are the key properties of N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 495.56 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(anthracen-9-ylmethylidene)hydrazinyl]-2-oxoethyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3104799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).