N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

C18H14FN3O3S2 — CID 7804955

IUPACN-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3F)n2)cc1
InChIInChI=1S/C18H14FN3O3S2/c1-11-2-4-12(5-3-11)16-9-26-18(21-16)27-10-17(23)20-15-8-13(22(24)25)6-7-14(15)19/h2-9H,10H2,1H3,(H,20,23)
InChIKeyXGIQQAZXZPFSNC-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.90
Rot. Bonds6

About N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide

N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (PubChem CID 7804955) has the molecular formula C18H14FN3O3S2 and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
PubChem CID7804955
Molecular FormulaC18H14FN3O3S2
Molecular Weight403.46 g/mol
Exact Mass403.05
IUPAC NameN-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(-c2csc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3F)n2)cc1
InChIInChI=1S/C18H14FN3O3S2/c1-11-2-4-12(5-3-11)16-9-26-18(21-16)27-10-17(23)20-15-8-13(22(24)25)6-7-14(15)19/h2-9H,10H2,1H3,(H,20,23)
InChIKeyXGIQQAZXZPFSNC-UHFFFAOYSA-N
XLogP4.90
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.90
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

N-(2,5-dichlorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5002916
N-(5-chloro-2-methylphenyl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 5095676
N-(4-fluorophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4544119
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 4211835
N-(2-fluoro-5-nitrophenyl)-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 7467427
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]sulfanyl]-N-(3,5-dimethylphenyl)acetamide
CID 3951363
2-(4-chlorophenyl)sulfanyl-N-(2-fluoro-5-nitrophenyl)acetamide
CID 7501336
N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 4005853
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 41081758
2-(4-methylphenyl)sulfanyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
CID 7254516
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 7735431

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide (CID 7804955) is N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is Cc1ccc(-c2csc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3F)n2)cc1.
What is the InChIKey of N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XGIQQAZXZPFSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN3O3S2/c1-11-2-4-12(5-3-11)16-9-26-18(21-16)27-10-17(23)20-15-8-13(22(24)25)6-7-14(15)19/h2-9H,10H2,1H3,(H,20,23).
What are the key properties of N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide?
N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide has a molecular weight of 403.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-5-nitrophenyl)-2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7804955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).