4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

C18H15ClN4O4S — CID 17319926

IUPAC4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc(CCc2nnc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H15ClN4O4S/c1-27-13-6-2-11(3-7-13)4-9-16-21-22-18(28-16)20-17(24)14-8-5-12(19)10-15(14)23(25)26/h2-3,5-8,10H,4,9H2,1H3,(H,20,22,24)
InChIKeySQZSFSSNOFRKGS-UHFFFAOYSA-N
MW418.86 g/mol
LogP4.15
Rot. Bonds7

About 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide

4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (PubChem CID 17319926) has the molecular formula C18H15ClN4O4S and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
PubChem CID17319926
Molecular FormulaC18H15ClN4O4S
Molecular Weight418.86 g/mol
Exact Mass418.05
IUPAC Name4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
SMILESCOc1ccc(CCc2nnc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])s2)cc1
InChIInChI=1S/C18H15ClN4O4S/c1-27-13-6-2-11(3-7-13)4-9-16-21-22-18(28-16)20-17(24)14-8-5-12(19)10-15(14)23(25)26/h2-3,5-8,10H,4,9H2,1H3,(H,20,22,24)
InChIKeySQZSFSSNOFRKGS-UHFFFAOYSA-N
XLogP4.15
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
CID 17320302
N-[5-(benzylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]-4-chloro-2-nitrobenzamide
CID 17319936
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methyl-3-nitrobenzamide
CID 1326597
2,4-dinitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 3099815
N-(4-butylphenyl)-4-chloro-2-nitrobenzamide
CID 3118662
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17321771
4-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzamide
CID 3407605
2-chloro-N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 4216398
N-(2-butoxy-5-methoxyphenyl)-4-chloro-2-nitrobenzamide
CID 35366721
4-chloro-N-[6-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-2-nitrobenzamide
CID 108729137
N-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]-4,5-dimethoxy-2-nitrobenzamide
CID 108744292

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide (CID 17319926) is 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is COc1ccc(CCc2nnc(NC(=O)c3ccc(Cl)cc3[N+](=O)[O-])s2)cc1.
What is the InChIKey of 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
The InChIKey is SQZSFSSNOFRKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S/c1-27-13-6-2-11(3-7-13)4-9-16-21-22-18(28-16)20-17(24)14-8-5-12(19)10-15(14)23(25)26/h2-3,5-8,10H,4,9H2,1H3,(H,20,22,24).
What are the key properties of 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide?
4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide has a molecular weight of 418.86 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 17319926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).