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

C17H14BrN3O3S — CID 16813829

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1OC
InChIInChI=1S/C17H14BrN3O3S/c1-23-13-5-3-4-12(14(13)24-2)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22)
InChIKeyJZNWLSFRUCYRPC-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.24
Rot. Bonds5

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

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide (PubChem CID 16813829) has the molecular formula C17H14BrN3O3S and a molecular weight of 420.29 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide
PubChem CID16813829
Molecular FormulaC17H14BrN3O3S
Molecular Weight420.29 g/mol
Exact Mass418.99
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1OC
InChIInChI=1S/C17H14BrN3O3S/c1-23-13-5-3-4-12(14(13)24-2)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22)
InChIKeyJZNWLSFRUCYRPC-UHFFFAOYSA-N
XLogP4.24
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 23966330
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2,3-dimethoxybenzamide
CID 4145587
N-[5-(5-bromo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 12881519
N-(5-bromo-2-pyridinyl)-2,3-dimethoxybenzamide
CID 23931504
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
2-bromo-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23969392
N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1395648
N-[5-(5-bromo-2-pyridinyl)-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23458626
2,3-dimethoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2970631
2-bromo-N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 19211321
4-bromo-N-[5-[4-(4-bromophenoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 155943213
4-bromo-2-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55824791

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide (CID 16813829) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)c1OC.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide?
The InChIKey is JZNWLSFRUCYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O3S/c1-23-13-5-3-4-12(14(13)24-2)15(22)19-17-21-20-16(25-17)10-6-8-11(18)9-7-10/h3-9H,1-2H3,(H,19,21,22).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide has a molecular weight of 420.29 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 16813829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).