3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate

C10H8N4O6S — CID 139080774

IUPAC3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
SMILESO.O=C(Nc1nccs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H6N4O5S.H2O/c15-9(12-10-11-1-2-20-10)6-3-7(13(16)17)5-8(4-6)14(18)19;/h1-5H,(H,11,12,15);1H2
InChIKeyNGVYMFSVXOKFHC-UHFFFAOYSA-N
MW312.26 g/mol
LogP1.39
Rot. Bonds4

About 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate

3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate (PubChem CID 139080774) has the molecular formula C10H8N4O6S and a molecular weight of 312.26 g/mol. Its IUPAC name is 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate.

Molecular Properties

Compound Name3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
PubChem CID139080774
Molecular FormulaC10H8N4O6S
Molecular Weight312.26 g/mol
Exact Mass312.02
IUPAC Name3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
SMILESO.O=C(Nc1nccs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H6N4O5S.H2O/c15-9(12-10-11-1-2-20-10)6-3-7(13(16)17)5-8(4-6)14(18)19;/h1-5H,(H,11,12,15);1H2
InChIKeyNGVYMFSVXOKFHC-UHFFFAOYSA-N
XLogP1.39
TPSA159.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 51.39
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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Related Compounds

4-methyl-3-[(4-nitrobenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 22636158
4-amino-3-chloro-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62154502
3-chloro-4-(methylamino)-5-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 62173212
1-[(4-nitrophenyl)methyl]-6-oxo-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 8698027
3-methyl-5-(4-nitrophenyl)-N-(1,3-thiazol-2-yl)furan-2-carboxamide
CID 16649035
4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 86046963
4-nitro-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]benzamide
CID 2246052
2,6-dimethyl-4-(4-nitrophenyl)-3-N,5-N-bis(1,3-thiazol-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
CID 72697999
2,5-difluoro-4-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 115736037
4-[[2-(3-nitrophenoxy)acetyl]amino]-N-(1,3-thiazol-2-yl)benzamide
CID 17361484
3-acetyl-2-methyl-7-nitro-N-(1,3-thiazol-2-yl)-1H-indole-5-carboxamide
CID 174998906
3-nitro-4-piperidin-1-yl-N-(1,3-thiazol-2-yl)benzamide
CID 4572034

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate?
The IUPAC name of 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate (CID 139080774) is 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate.
What is the SMILES notation for 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate?
The canonical SMILES for 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate is O.O=C(Nc1nccs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate?
The InChIKey is NGVYMFSVXOKFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O5S.H2O/c15-9(12-10-11-1-2-20-10)6-3-7(13(16)17)5-8(4-6)14(18)19;/h1-5H,(H,11,12,15);1H2.
What are the key properties of 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate?
3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate has a molecular weight of 312.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate is sourced from PubChem (CID 139080774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).