5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3O2S — CID 80625785

IUPAC5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1cccc(CNC(=O)c2nnc(Cl)s2)c1
InChIInChI=1S/C12H12ClN3O2S/c1-2-18-9-5-3-4-8(6-9)7-14-10(17)11-15-16-12(13)19-11/h3-6H,2,7H2,1H3,(H,14,17)
InChIKeyLFYWSLONENVQOC-UHFFFAOYSA-N
MW297.77 g/mol
LogP2.52
Rot. Bonds5

About 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625785) has the molecular formula C12H12ClN3O2S and a molecular weight of 297.77 g/mol. Its IUPAC name is 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625785
Molecular FormulaC12H12ClN3O2S
Molecular Weight297.77 g/mol
Exact Mass297.03
IUPAC Name5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCCOc1cccc(CNC(=O)c2nnc(Cl)s2)c1
InChIInChI=1S/C12H12ClN3O2S/c1-2-18-9-5-3-4-8(6-9)7-14-10(17)11-15-16-12(13)19-11/h3-6H,2,7H2,1H3,(H,14,17)
InChIKeyLFYWSLONENVQOC-UHFFFAOYSA-N
XLogP2.52
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3-ethoxyphenyl)methyl]-2-fluorobenzamide
CID 56920573
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
6-[(3-ethoxyphenyl)methylcarbamoyl]pyridine-2-carboxylic acid
CID 75513273
N-[(3-ethoxyphenyl)methyl]-3-methylbenzamide
CID 28572765
N-[(3-ethoxyphenyl)methyl]-3,5-dimethoxybenzamide
CID 92683249
3-amino-N-[(3-ethoxyphenyl)methyl]-2-methylbenzamide
CID 78984271
N-[(3-ethoxyphenyl)methyl]-2-(1,2,4-triazol-4-yl)acetamide
CID 166187909
N-[(3-ethoxyphenyl)methyl]-2,3-difluoropyridine-4-carboxamide
CID 105380764
5-[(2-chlorobenzoyl)amino]-N-[(3-ethoxyphenyl)methyl]-3-methylthiophene-2-carboxamide
CID 55844403
3-chloro-N-[(3-ethoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 55245625
5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
1-(2-chlorophenyl)-3-[(3-ethoxyphenyl)methyl]urea
CID 51046185

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 80625785) is 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CCOc1cccc(CNC(=O)c2nnc(Cl)s2)c1.
What is the InChIKey of 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is LFYWSLONENVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O2S/c1-2-18-9-5-3-4-8(6-9)7-14-10(17)11-15-16-12(13)19-11/h3-6H,2,7H2,1H3,(H,14,17).
What are the key properties of 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 297.77 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).