2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride

C18H15Cl2FN4O3S — CID 22347741

IUPAC2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCl.Cn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4O3S.ClH/c1-23-14(9-17(25)21-11-2-5-13(6-3-11)24(26)27)10-28-18(23)22-12-4-7-16(20)15(19)8-12;/h2-8,10H,9H2,1H3,(H,21,25);1H/b22-18-;
InChIKeyDEAVFINOZGZMBM-QNCGTCMPSA-N
MW457.31 g/mol
LogP4.62
Rot. Bonds5

About 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride

2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride (PubChem CID 22347741) has the molecular formula C18H15Cl2FN4O3S and a molecular weight of 457.31 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
PubChem CID22347741
Molecular FormulaC18H15Cl2FN4O3S
Molecular Weight457.31 g/mol
Exact Mass456.02
IUPAC Name2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride
SMILESCl.Cn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H14ClFN4O3S.ClH/c1-23-14(9-17(25)21-11-2-5-13(6-3-11)24(26)27)10-28-18(23)22-12-4-7-16(20)15(19)8-12;/h2-8,10H,9H2,1H3,(H,21,25);1H/b22-18-;
InChIKeyDEAVFINOZGZMBM-QNCGTCMPSA-N
XLogP4.62
TPSA89.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
CID 22347693
2-[2-(2,4-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide
CID 22347704
2-(2-cyclopentylimino-3-methyl-1,3-thiazol-4-yl)-N-(2-fluoro-5-nitrophenyl)acetamide;hydrochloride
CID 25120306
N-(4-cyanophenyl)-2-[2-(2-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]acetamide;hydrochloride
CID 22347716
2-(3-chloro-4-fluorophenoxy)-N-(4-nitrophenyl)acetamide
CID 8579924
N-(3-chloro-4-fluorophenyl)-2-(4-nitrophenyl)sulfanylacetamide
CID 3354300
2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 29156941
2-(4-chloro-2-fluoroanilino)-N-(4-nitrophenyl)acetamide
CID 9099675
2-[[5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 17301272
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 2930433
2-(4-methylsulfanylphenyl)-N-(4-nitrophenyl)acetamide
CID 18586808
2,4-dichloro-5-fluoro-N-(4-nitrophenyl)benzamide
CID 51204698

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride (CID 22347741) is 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride is Cl.Cn1c(CC(=O)Nc2ccc([N+](=O)[O-])cc2)cs/c1=N\c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride?
The InChIKey is DEAVFINOZGZMBM-QNCGTCMPSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S.ClH/c1-23-14(9-17(25)21-11-2-5-13(6-3-11)24(26)27)10-28-18(23)22-12-4-7-16(20)15(19)8-12;/h2-8,10H,9H2,1H3,(H,21,25);1H/b22-18-;.
What are the key properties of 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride?
2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride has a molecular weight of 457.31 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N-(4-nitrophenyl)acetamide;hydrochloride is sourced from PubChem (CID 22347741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).