3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide

C16H11Br2N3OS — CID 108764498

IUPAC3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Br)c1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H11Br2N3OS/c1-21(15(22)11-3-2-4-13(18)9-11)16-20-19-14(23-16)10-5-7-12(17)8-6-10/h2-9H,1H3
InChIKeyFUGGVYMGCMYGEX-UHFFFAOYSA-N
MW453.16 g/mol
LogP5.01
Rot. Bonds3

About 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide

3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide (PubChem CID 108764498) has the molecular formula C16H11Br2N3OS and a molecular weight of 453.16 g/mol. Its IUPAC name is 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
PubChem CID108764498
Molecular FormulaC16H11Br2N3OS
Molecular Weight453.16 g/mol
Exact Mass450.90
IUPAC Name3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cccc(Br)c1)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H11Br2N3OS/c1-21(15(22)11-3-2-4-13(18)9-11)16-20-19-14(23-16)10-5-7-12(17)8-6-10/h2-9H,1H3
InChIKeyFUGGVYMGCMYGEX-UHFFFAOYSA-N
XLogP5.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.16
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 108741998
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]-3,4-difluoro-N-methylbenzamide
CID 108742083
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxy-N-methylbenzamide
CID 108764475
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]-2,3,4-trifluoro-N-methylbenzamide
CID 108742002
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcyclopropanecarboxamide
CID 108741966
butyl N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylcarbamate
CID 108742018
N-[2-[[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-methylamino]-2-oxoethyl]-4-chlorobenzamide
CID 108764499
(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]-2-(3,5-dimethylphenoxy)-N-methylacetamide
CID 108742063
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-cyano-N-methyl-3-phenylprop-2-enamide
CID 108764535

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide?
The IUPAC name of 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide (CID 108764498) is 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide?
The canonical SMILES for 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide is CN(C(=O)c1cccc(Br)c1)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide?
The InChIKey is FUGGVYMGCMYGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br2N3OS/c1-21(15(22)11-3-2-4-13(18)9-11)16-20-19-14(23-16)10-5-7-12(17)8-6-10/h2-9H,1H3.
What are the key properties of 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide?
3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide has a molecular weight of 453.16 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide is sourced from PubChem (CID 108764498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).