[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate

C19H15ClFN3O3S — CID 55665710

IUPAC[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate
SMILESCCc1ccc(NC(=O)c2nnc(COC(=O)c3cc(Cl)ccc3F)s2)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-2-11-3-6-13(7-4-11)22-17(25)18-24-23-16(28-18)10-27-19(26)14-9-12(20)5-8-15(14)21/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyHLSXLNIODAQPLJ-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.50
Rot. Bonds6

About [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate

[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate (PubChem CID 55665710) has the molecular formula C19H15ClFN3O3S and a molecular weight of 419.87 g/mol. Its IUPAC name is [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate
PubChem CID55665710
Molecular FormulaC19H15ClFN3O3S
Molecular Weight419.87 g/mol
Exact Mass419.05
IUPAC Name[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate
SMILESCCc1ccc(NC(=O)c2nnc(COC(=O)c3cc(Cl)ccc3F)s2)cc1
InChIInChI=1S/C19H15ClFN3O3S/c1-2-11-3-6-13(7-4-11)22-17(25)18-24-23-16(28-18)10-27-19(26)14-9-12(20)5-8-15(14)21/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyHLSXLNIODAQPLJ-UHFFFAOYSA-N
XLogP4.50
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

5-(chloromethyl)-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 39869937
5-[[3-(4-chlorophenyl)pentan-3-ylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 56526696
5-[3-(4-ethylanilino)-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 22579287
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 4-(methoxymethyl)benzoate
CID 36581277
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
CID 55995258
N-(4-ethylphenyl)-5-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 36931724
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
2-amino-4-chloro-N-(4-ethylphenyl)benzamide
CID 28605488
5-(aminomethyl)-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46318372
5-[[ethyl(2-hydroxyethyl)amino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37099139
5-[[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-methylamino]methyl]-N-(4-ethylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 37066149
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
CID 55561360

Frequently Asked Questions

What is the IUPAC name of [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate?
The IUPAC name of [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate (CID 55665710) is [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate?
The canonical SMILES for [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate is CCc1ccc(NC(=O)c2nnc(COC(=O)c3cc(Cl)ccc3F)s2)cc1.
What is the InChIKey of [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate?
The InChIKey is HLSXLNIODAQPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O3S/c1-2-11-3-6-13(7-4-11)22-17(25)18-24-23-16(28-18)10-27-19(26)14-9-12(20)5-8-15(14)21/h3-9H,2,10H2,1H3,(H,22,25).
What are the key properties of [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate?
[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate has a molecular weight of 419.87 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 55665710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).