5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide

C20H17ClN6O2S2 — CID 5034588

IUPAC5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)nn12
InChIInChI=1S/C20H17ClN6O2S2/c1-3-16-24-25-20-27(16)26-18(31-20)11-4-7-13(8-5-11)22-19(30)23-17(28)14-10-12(21)6-9-15(14)29-2/h4-10H,3H2,1-2H3,(H2,22,23,28,30)
InChIKeySFZHBZCOYTXZEG-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.20
Rot. Bonds5

About 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide

5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 5034588) has the molecular formula C20H17ClN6O2S2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID5034588
Molecular FormulaC20H17ClN6O2S2
Molecular Weight472.98 g/mol
Exact Mass472.05
IUPAC Name5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)nn12
InChIInChI=1S/C20H17ClN6O2S2/c1-3-16-24-25-20-27(16)26-18(31-20)11-4-7-13(8-5-11)22-19(30)23-17(28)14-10-12(21)6-9-15(14)29-2/h4-10H,3H2,1-2H3,(H2,22,23,28,30)
InChIKeySFZHBZCOYTXZEG-UHFFFAOYSA-N
XLogP4.20
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2,6-dimethoxybenzamide
CID 4992491
3,5-dichloro-N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17334559
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
CID 17112144
2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17112106
3-chloro-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176825
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
CID 17314266
2-chloro-N-[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3533997
5-chloro-N-[[4-(diethylaminomethyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 19631475
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-2-methylpropanamide
CID 17176877
(2R)-2-(2,4-dichlorophenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]propanamide
CID 41316301
5-chloro-2-methoxy-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1143892

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 5034588) is 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cc(Cl)ccc4OC)cc3)nn12.
What is the InChIKey of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is SFZHBZCOYTXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6O2S2/c1-3-16-24-25-20-27(16)26-18(31-20)11-4-7-13(8-5-11)22-19(30)23-17(28)14-10-12(21)6-9-15(14)29-2/h4-10H,3H2,1-2H3,(H2,22,23,28,30).
What are the key properties of 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide?
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 472.98 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 5034588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).