methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate

C18H14BrN3O3S — CID 108742051

IUPACmethyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C18H14BrN3O3S/c1-22(16(23)13-5-3-4-6-14(13)17(24)25-2)18-21-20-15(26-18)11-7-9-12(19)10-8-11/h3-10H,1-2H3
InChIKeyZZALPVWTVMVCSV-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.03
Rot. Bonds4

About methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate

methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate (PubChem CID 108742051) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
PubChem CID108742051
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Namemethyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C18H14BrN3O3S/c1-22(16(23)13-5-3-4-6-14(13)17(24)25-2)18-21-20-15(26-18)11-7-9-12(19)10-8-11/h3-10H,1-2H3
InChIKeyZZALPVWTVMVCSV-UHFFFAOYSA-N
XLogP4.03
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate 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

methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742076
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide
CID 108764535
N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
CID 108764499
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-(4-ethylphenoxy)-N-methylbutanamide
CID 108764568
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methyl-2-(4-propan-2-ylphenoxy)propanamide
CID 108764558

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
The IUPAC name of methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate (CID 108742051) is methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate is COC(=O)c1ccccc1C(=O)N(C)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
The InChIKey is ZZALPVWTVMVCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c1-22(16(23)13-5-3-4-6-14(13)17(24)25-2)18-21-20-15(26-18)11-7-9-12(19)10-8-11/h3-10H,1-2H3.
What are the key properties of methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate has a molecular weight of 432.30 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate is sourced from PubChem (CID 108742051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).