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

C18H14BrN3O3S — CID 108742076

IUPACmethyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C18H14BrN3O3S/c1-22(16(23)12-4-3-5-13(10-12)17(24)25-2)18-21-20-15(26-18)11-6-8-14(19)9-7-11/h3-10H,1-2H3
InChIKeyCFKBZIHIRPRCHX-UHFFFAOYSA-N
MW432.30 g/mol
LogP4.03
Rot. Bonds4

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

methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate (PubChem CID 108742076) has the molecular formula C18H14BrN3O3S and a molecular weight of 432.30 g/mol. Its IUPAC name is methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
PubChem CID108742076
Molecular FormulaC18H14BrN3O3S
Molecular Weight432.30 g/mol
Exact Mass430.99
IUPAC Namemethyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1
InChIInChI=1S/C18H14BrN3O3S/c1-22(16(23)12-4-3-5-13(10-12)17(24)25-2)18-21-20-15(26-18)11-6-8-14(19)9-7-11/h3-10H,1-2H3
InChIKeyCFKBZIHIRPRCHX-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

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Related Compounds

3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108764498
methyl 2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate
CID 108742051
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 108764529
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
4-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 43811421
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
CID 108764499
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018
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]-4-(4-ethylphenoxy)-N-methylbutanamide
CID 108764568

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate (CID 108742076) is methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)N(C)c2nnc(-c3ccc(Br)cc3)s2)c1.
What is the InChIKey of methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
The InChIKey is CFKBZIHIRPRCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O3S/c1-22(16(23)12-4-3-5-13(10-12)17(24)25-2)18-21-20-15(26-18)11-6-8-14(19)9-7-11/h3-10H,1-2H3.
What are the key properties of methyl 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate?
methyl 3-[[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 3-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylcarbamoyl]benzoate is sourced from PubChem (CID 108742076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).