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

C16H9BrF3N3OS — CID 108742002

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(F)c1F)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H9BrF3N3OS/c1-23(15(24)10-6-7-11(18)13(20)12(10)19)16-22-21-14(25-16)8-2-4-9(17)5-3-8/h2-7H,1H3
InChIKeyGFRKMCWOKHBRTK-UHFFFAOYSA-N
MW428.23 g/mol
LogP4.66
Rot. Bonds3

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide (PubChem CID 108742002) has the molecular formula C16H9BrF3N3OS and a molecular weight of 428.23 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
PubChem CID108742002
Molecular FormulaC16H9BrF3N3OS
Molecular Weight428.23 g/mol
Exact Mass426.96
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)c(F)c1F)c1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C16H9BrF3N3OS/c1-23(15(24)10-6-7-11(18)13(20)12(10)19)16-22-21-14(25-16)8-2-4-9(17)5-3-8/h2-7H,1H3
InChIKeyGFRKMCWOKHBRTK-UHFFFAOYSA-N
XLogP4.66
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.23
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3,4-difluoro-N-methylbenzamide
CID 108742083
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]-N-methylbenzamide
CID 108741998
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]-4-methoxy-N-methylbenzamide
CID 108764475
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-methylcyclopropanecarboxamide
CID 108741966
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-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N,2-dimethylpropanamide
CID 1451547
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-N-methylpyridine-2-carboxamide
CID 1451649
4-chloro-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-N-methylbenzamide
CID 43811421

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide (CID 108742002) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)c(F)c1F)c1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide?
The InChIKey is GFRKMCWOKHBRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N3OS/c1-23(15(24)10-6-7-11(18)13(20)12(10)19)16-22-21-14(25-16)8-2-4-9(17)5-3-8/h2-7H,1H3.
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide has a molecular weight of 428.23 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3,4-trifluoro-N-methylbenzamide is sourced from PubChem (CID 108742002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).