4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide

C9H5ClN4O3S — CID 3619113

IUPAC4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nncs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN4O3S/c10-6-2-1-5(3-7(6)14(16)17)8(15)12-9-13-11-4-18-9/h1-4H,(H,12,13,15)
InChIKeyPCBKKMATWAZRBJ-UHFFFAOYSA-N
MW284.68 g/mol
LogP2.35
Rot. Bonds3

About 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3619113) has the molecular formula C9H5ClN4O3S and a molecular weight of 284.68 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3619113
Molecular FormulaC9H5ClN4O3S
Molecular Weight284.68 g/mol
Exact Mass283.98
IUPAC Name4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nncs1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H5ClN4O3S/c10-6-2-1-5(3-7(6)14(16)17)8(15)12-9-13-11-4-18-9/h1-4H,(H,12,13,15)
InChIKeyPCBKKMATWAZRBJ-UHFFFAOYSA-N
XLogP2.35
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 3619113) is 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nncs1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is PCBKKMATWAZRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4O3S/c10-6-2-1-5(3-7(6)14(16)17)8(15)12-9-13-11-4-18-9/h1-4H,(H,12,13,15).
What are the key properties of 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 284.68 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3619113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).