[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate

C19H16BrN3O5S — CID 55995258

IUPAC[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)c3cc(C)cc(Br)c3O)s2)cc1
InChIInChI=1S/C19H16BrN3O5S/c1-10-7-13(16(24)14(20)8-10)19(26)28-9-15-22-23-18(29-15)17(25)21-11-3-5-12(27-2)6-4-11/h3-8,24H,9H2,1-2H3,(H,21,25)
InChIKeyBOEIACVQXJVTJR-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.93
Rot. Bonds6

About [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate (PubChem CID 55995258) has the molecular formula C19H16BrN3O5S and a molecular weight of 478.32 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
PubChem CID55995258
Molecular FormulaC19H16BrN3O5S
Molecular Weight478.32 g/mol
Exact Mass477.00
IUPAC Name[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate
SMILESCOc1ccc(NC(=O)c2nnc(COC(=O)c3cc(C)cc(Br)c3O)s2)cc1
InChIInChI=1S/C19H16BrN3O5S/c1-10-7-13(16(24)14(20)8-10)19(26)28-9-15-22-23-18(29-15)17(25)21-11-3-5-12(27-2)6-4-11/h3-8,24H,9H2,1-2H3,(H,21,25)
InChIKeyBOEIACVQXJVTJR-UHFFFAOYSA-N
XLogP3.93
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-methylbenzoate
CID 55561360
[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 2-cyclopropylquinoline-4-carboxylate
CID 55601388
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-(2,5-dimethylphenoxy)propanoate
CID 36558780
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
[5-[(4-ethylphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 5-chloro-2-fluorobenzoate
CID 55665710
N-(4-methoxyphenyl)-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53100281
N-(4-methoxyphenyl)-5-[[2-[(2-methylphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319775
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92868008
5-[[3-(4-methoxyphenyl)propanoylamino]methyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099821

Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate?
The IUPAC name of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate (CID 55995258) is [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate?
The canonical SMILES for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate is COc1ccc(NC(=O)c2nnc(COC(=O)c3cc(C)cc(Br)c3O)s2)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate?
The InChIKey is BOEIACVQXJVTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5S/c1-10-7-13(16(24)14(20)8-10)19(26)28-9-15-22-23-18(29-15)17(25)21-11-3-5-12(27-2)6-4-11/h3-8,24H,9H2,1-2H3,(H,21,25).
What are the key properties of [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate?
[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate has a molecular weight of 478.32 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl 3-bromo-2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 55995258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).