3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide

C10H5ClN4O5S — CID 11537217

IUPAC3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H5ClN4O5S/c11-6-3-5(1-2-7(6)14(17)18)9(16)13-10-12-4-8(21-10)15(19)20/h1-4H,(H,12,13,16)
InChIKeyXCHLNGBTHLJLFG-UHFFFAOYSA-N
MW328.69 g/mol
LogP2.87
Rot. Bonds4

About 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide

3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide (PubChem CID 11537217) has the molecular formula C10H5ClN4O5S and a molecular weight of 328.69 g/mol. Its IUPAC name is 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
PubChem CID11537217
Molecular FormulaC10H5ClN4O5S
Molecular Weight328.69 g/mol
Exact Mass327.97
IUPAC Name3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1ncc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H5ClN4O5S/c11-6-3-5(1-2-7(6)14(17)18)9(16)13-10-12-4-8(21-10)15(19)20/h1-4H,(H,12,13,16)
InChIKeyXCHLNGBTHLJLFG-UHFFFAOYSA-N
XLogP2.87
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide (CID 11537217) is 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide is O=C(Nc1ncc([N+](=O)[O-])s1)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
The InChIKey is XCHLNGBTHLJLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClN4O5S/c11-6-3-5(1-2-7(6)14(17)18)9(16)13-10-12-4-8(21-10)15(19)20/h1-4H,(H,12,13,16).
What are the key properties of 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide?
3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide has a molecular weight of 328.69 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-nitro-N-(5-nitro-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 11537217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).