N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

C23H16ClN3O3S2 — CID 4552228

IUPACN-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1nc(-c2ccccc2)cs1)c1ccccc1
InChIInChI=1S/C23H16ClN3O3S2/c24-18-12-11-17(13-20(18)27(29)30)25-22(28)21(16-9-5-2-6-10-16)32-23-26-19(14-31-23)15-7-3-1-4-8-15/h1-14,21H,(H,25,28)
InChIKeyHPKWTCBBYQIBRH-UHFFFAOYSA-N
MW481.99 g/mol
LogP6.84
Rot. Bonds7

About N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide

N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (PubChem CID 4552228) has the molecular formula C23H16ClN3O3S2 and a molecular weight of 481.99 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
PubChem CID4552228
Molecular FormulaC23H16ClN3O3S2
Molecular Weight481.99 g/mol
Exact Mass481.03
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1nc(-c2ccccc2)cs1)c1ccccc1
InChIInChI=1S/C23H16ClN3O3S2/c24-18-12-11-17(13-20(18)27(29)30)25-22(28)21(16-9-5-2-6-10-16)32-23-26-19(14-31-23)15-7-3-1-4-8-15/h1-14,21H,(H,25,28)
InChIKeyHPKWTCBBYQIBRH-UHFFFAOYSA-N
XLogP6.84
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.99
LogP ≤ 56.84
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-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide
CID 60563885
(2R)-N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 41096307
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3275451
N-(4-chloro-3-nitrophenyl)-2-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42982616
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
CID 23996065
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl]-[(1S)-1-phenylethyl]azanium
CID 8898657
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] (E)-but-2-enoate
CID 7698662
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-methoxyphenyl)-2-phenylacetamide
CID 2434025

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide (CID 4552228) is N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1nc(-c2ccccc2)cs1)c1ccccc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
The InChIKey is HPKWTCBBYQIBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O3S2/c24-18-12-11-17(13-20(18)27(29)30)25-22(28)21(16-9-5-2-6-10-16)32-23-26-19(14-31-23)15-7-3-1-4-8-15/h1-14,21H,(H,25,28).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide?
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide has a molecular weight of 481.99 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 4552228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).