2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide

C9H4ClN5O5S — CID 3276112

IUPAC2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nncs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H4ClN5O5S/c10-7-5(8(16)12-9-13-11-3-21-9)1-4(14(17)18)2-6(7)15(19)20/h1-3H,(H,12,13,16)
InChIKeyMFUVVIULGOGCDB-UHFFFAOYSA-N
MW329.68 g/mol
LogP2.26
Rot. Bonds4

About 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide

2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 3276112) has the molecular formula C9H4ClN5O5S and a molecular weight of 329.68 g/mol. Its IUPAC name is 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID3276112
Molecular FormulaC9H4ClN5O5S
Molecular Weight329.68 g/mol
Exact Mass328.96
IUPAC Name2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESO=C(Nc1nncs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H4ClN5O5S/c10-7-5(8(16)12-9-13-11-3-21-9)1-4(14(17)18)2-6(7)15(19)20/h1-3H,(H,12,13,16)
InChIKeyMFUVVIULGOGCDB-UHFFFAOYSA-N
XLogP2.26
TPSA141.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.68
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-chloro-5-nitro-N-(1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 113264937
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
2-hydrazinyl-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55052407
2-(methylamino)-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369991
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
2-methoxy-5-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370129
2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
CID 4629189
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
5-hydrazinyl-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 62234667
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
3-hydroxy-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29370606
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 3276112) is 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide is O=C(Nc1nncs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is MFUVVIULGOGCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClN5O5S/c10-7-5(8(16)12-9-13-11-3-21-9)1-4(14(17)18)2-6(7)15(19)20/h1-3H,(H,12,13,16).
What are the key properties of 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 329.68 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitro-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 3276112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).