4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide

C13H13N3O5S — CID 24687180

IUPAC4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide
SMILESCOc1cc(C(=O)/N=c2/sccn2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O5S/c1-15-4-5-22-13(15)14-12(17)8-6-10(20-2)11(21-3)7-9(8)16(18)19/h4-7H,1-3H3/b14-13+
InChIKeyMFIGWJBJBYRGJO-BUHFOSPRSA-N
MW323.33 g/mol
LogP1.75
Rot. Bonds4

About 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide

4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide (PubChem CID 24687180) has the molecular formula C13H13N3O5S and a molecular weight of 323.33 g/mol. Its IUPAC name is 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide.

Molecular Properties

Compound Name4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide
PubChem CID24687180
Molecular FormulaC13H13N3O5S
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide
SMILESCOc1cc(C(=O)/N=c2/sccn2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H13N3O5S/c1-15-4-5-22-13(15)14-12(17)8-6-10(20-2)11(21-3)7-9(8)16(18)19/h4-7H,1-3H3/b14-13+
InChIKeyMFIGWJBJBYRGJO-BUHFOSPRSA-N
XLogP1.75
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
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 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide?
The IUPAC name of 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide (CID 24687180) is 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide.
What is the SMILES notation for 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide?
The canonical SMILES for 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide is COc1cc(C(=O)/N=c2/sccn2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide?
The InChIKey is MFIGWJBJBYRGJO-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H13N3O5S/c1-15-4-5-22-13(15)14-12(17)8-6-10(20-2)11(21-3)7-9(8)16(18)19/h4-7H,1-3H3/b14-13+.
What are the key properties of 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide?
4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide has a molecular weight of 323.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-N-(3-methyl-1,3-thiazol-2-ylidene)-2-nitrobenzamide is sourced from PubChem (CID 24687180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).