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

C13H14ClN4O3S- — CID 53350739

IUPACN-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride
SMILES[Cl-].[H]/N=c1\sccn1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S.ClH/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);1H/p-1/b14-13-;
InChIKeyFIKYCKPHAROKRJ-HPWRNOGASA-M
MW341.80 g/mol
LogP-0.80
Rot. Bonds4

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

N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride (PubChem CID 53350739) has the molecular formula C13H14ClN4O3S- and a molecular weight of 341.80 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride
PubChem CID53350739
Molecular FormulaC13H14ClN4O3S-
Molecular Weight341.80 g/mol
Exact Mass341.05
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride
SMILES[Cl-].[H]/N=c1\sccn1CC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N4O3S.ClH/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);1H/p-1/b14-13-;
InChIKeyFIKYCKPHAROKRJ-HPWRNOGASA-M
XLogP-0.80
TPSA101.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 5-0.80
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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Related Compounds

N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 3895466
N-(3,4-dimethoxyphenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 4537458
N-(2-benzylphenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride
CID 53314557
ethane;2-(2-imino-1,3-thiazol-3-yl)acetic acid
CID 91481035
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-cyclohexylsulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8705844
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 18160681
2-(2-imino-1,3-thiazol-3-yl)-1-(3-nitrophenyl)ethanone;hydrobromide
CID 2828882
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 11931218
2-[bis(thiophen-2-ylmethyl)amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 8800992
N-[3-(dimethylsulfamoyl)phenyl]-2-(2-imino-1,3-thiazol-3-yl)acetamide
CID 8716246

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride (CID 53350739) is N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride is [Cl-].[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 chloride?
The InChIKey is FIKYCKPHAROKRJ-HPWRNOGASA-M. The full InChI is InChI=1S/C13H14N4O3S.ClH/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);1H/p-1/b14-13-;.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride?
N-(4,5-dimethyl-2-nitrophenyl)-2-(2-imino-1,3-thiazol-3-yl)acetamide chloride has a molecular weight of 341.80 g/mol, XLogP of -0.80, 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 chloride is sourced from PubChem (CID 53350739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).