2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide

C15H8ClFN4O3S — CID 4305236

IUPAC2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1c(F)cccc1Cl
InChIInChI=1S/C15H8ClFN4O3S/c16-10-5-2-6-11(17)12(10)13(22)18-15-20-19-14(25-15)8-3-1-4-9(7-8)21(23)24/h1-7H,(H,18,20,22)
InChIKeyPREIZISRJGUXPH-UHFFFAOYSA-N
MW378.77 g/mol
LogP4.16
Rot. Bonds4

About 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide

2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 4305236) has the molecular formula C15H8ClFN4O3S and a molecular weight of 378.77 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID4305236
Molecular FormulaC15H8ClFN4O3S
Molecular Weight378.77 g/mol
Exact Mass378.00
IUPAC Name2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1c(F)cccc1Cl
InChIInChI=1S/C15H8ClFN4O3S/c16-10-5-2-6-11(17)12(10)13(22)18-15-20-19-14(25-15)8-3-1-4-9(7-8)21(23)24/h1-7H,(H,18,20,22)
InChIKeyPREIZISRJGUXPH-UHFFFAOYSA-N
XLogP4.16
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.16
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
5-bromo-2-chloro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4142059
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
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-chlorophenyl)sulfanyl-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 16815374
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-(chloromethyl)-1,3,4-thiadiazol-2-yl]-6-fluorobenzamide
CID 93205844
2-chloro-6-methyl-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 23458586
2-chloro-N-[5-(2-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitrobenzamide
CID 60576133

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 4305236) is 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(-c2cccc([N+](=O)[O-])c2)s1)c1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PREIZISRJGUXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClFN4O3S/c16-10-5-2-6-11(17)12(10)13(22)18-15-20-19-14(25-15)8-3-1-4-9(7-8)21(23)24/h1-7H,(H,18,20,22).
What are the key properties of 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide?
2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 378.77 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 4305236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).