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

C13H13N3O4S — CID 86046963

IUPAC4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCCCOc1cc([N+](=O)[O-])ccc1C(=O)Nc1nccs1
InChIInChI=1S/C13H13N3O4S/c1-2-6-20-11-8-9(16(18)19)3-4-10(11)12(17)15-13-14-5-7-21-13/h3-5,7-8H,2,6H2,1H3,(H,14,15,17)
InChIKeyYFPXFPBMTZIHON-UHFFFAOYSA-N
MW307.33 g/mol
LogP3.09
Rot. Bonds6

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

4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 86046963) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide
PubChem CID86046963
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC Name4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide
SMILESCCCOc1cc([N+](=O)[O-])ccc1C(=O)Nc1nccs1
InChIInChI=1S/C13H13N3O4S/c1-2-6-20-11-8-9(16(18)19)3-4-10(11)12(17)15-13-14-5-7-21-13/h3-5,7-8H,2,6H2,1H3,(H,14,15,17)
InChIKeyYFPXFPBMTZIHON-UHFFFAOYSA-N
XLogP3.09
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 53.09
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

4-amino-2-(2-methoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 86046967
3,5-dinitro-N-(1,3-thiazol-2-yl)benzamide;hydrate
CID 139080774
2-propoxy-N-(1,3-thiazol-2-yl)-4-(3,5,5-trimethylhexanoylamino)benzamide
CID 11395966
3-methoxy-4-propoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2083346
[2-(1,3-thiazol-2-ylcarbamoyl)phenyl] nitrate
CID 90933824
2-methoxy-5-nitro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 9047093
4-fluoro-2-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 2859566
4-butoxy-3-methoxy-N-(1,3-thiazol-2-yl)benzamide
CID 2666591
4-(2-methoxyethoxy)-1-methyl-6-oxo-N-(1,3-thiazol-2-yl)pyridine-3-carboxamide
CID 132532959
5-bromo-2-(2-methoxyethoxy)-N-(1,3-thiazol-2-yl)benzamide
CID 15943059
4-methyl-3-[(4-nitrobenzoyl)amino]-N-(1,3-thiazol-2-yl)benzamide
CID 22636158
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide (CID 86046963) is 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide is CCCOc1cc([N+](=O)[O-])ccc1C(=O)Nc1nccs1.
What is the InChIKey of 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is YFPXFPBMTZIHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-2-6-20-11-8-9(16(18)19)3-4-10(11)12(17)15-13-14-5-7-21-13/h3-5,7-8H,2,6H2,1H3,(H,14,15,17).
What are the key properties of 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide?
4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 307.33 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-propoxy-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 86046963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).