N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide

C13H14N4O3S — CID 3895466

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
SMILES[H]/N=c1\sccn1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-8-5-10(11(17(19)20)6-9(8)2)15-12(18)7-16-3-4-21-13(16)14/h3-6,14H,7H2,1-2H3,(H,15,18)/b14-13-
InChIKeyYHLQAJQVPQERFX-YPKPFQOOSA-N
MW306.35 g/mol
LogP2.19
Rot. Bonds4

About N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide

N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide (PubChem CID 3895466) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
PubChem CID3895466
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
SMILES[H]/N=c1\sccn1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S/c1-8-5-10(11(17(19)20)6-9(8)2)15-12(18)7-16-3-4-21-13(16)14/h3-6,14H,7H2,1-2H3,(H,15,18)/b14-13-
InChIKeyYHLQAJQVPQERFX-YPKPFQOOSA-N
XLogP2.19
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 52.19
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide (CID 3895466) is N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide is [H]/N=c1\sccn1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide?
The InChIKey is YHLQAJQVPQERFX-YPKPFQOOSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-8-5-10(11(17(19)20)6-9(8)2)15-12(18)7-16-3-4-21-13(16)14/h3-6,14H,7H2,1-2H3,(H,15,18)/b14-13-.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide?
N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide has a molecular weight of 306.35 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide is sourced from PubChem (CID 3895466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).