5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide

C15H8BrClN4O3S — CID 4142059

IUPAC5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H8BrClN4O3S/c16-9-4-5-12(17)11(7-9)13(22)18-15-20-19-14(25-15)8-2-1-3-10(6-8)21(23)24/h1-7H,(H,18,20,22)
InChIKeyQRMJWOQLSSPOBZ-UHFFFAOYSA-N
MW439.68 g/mol
LogP4.78
Rot. Bonds4

About 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide

5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4142059) has the molecular formula C15H8BrClN4O3S and a molecular weight of 439.68 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4142059
Molecular FormulaC15H8BrClN4O3S
Molecular Weight439.68 g/mol
Exact Mass437.92
IUPAC Name5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1cc(Br)ccc1Cl
InChIInChI=1S/C15H8BrClN4O3S/c16-9-4-5-12(17)11(7-9)13(22)18-15-20-19-14(25-15)8-2-1-3-10(6-8)21(23)24/h1-7H,(H,18,20,22)
InChIKeyQRMJWOQLSSPOBZ-UHFFFAOYSA-N
XLogP4.78
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.68
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23850418
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4305236
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 4248743
2-(4-nitrophenyl)-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxoacetamide
CID 155923811
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-2-oxo-2-phenylacetamide
CID 155925494
N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 825391
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 60576133
2-(4-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815374
N-(5-bromo-2-chlorophenyl)-2-chloro-5-nitrobenzamide
CID 62908559
5-bromo-2-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 2225350
5-bromo-2-chloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863256

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 4142059) is 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1cc(Br)ccc1Cl.
What is the InChIKey of 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is QRMJWOQLSSPOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN4O3S/c16-9-4-5-12(17)11(7-9)13(22)18-15-20-19-14(25-15)8-2-1-3-10(6-8)21(23)24/h1-7H,(H,18,20,22).
What are the key properties of 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 439.68 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4142059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).