N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide

C17H12ClN3O3S2 — CID 60563885

IUPACN-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1nccs1)c1ccccc1
InChIInChI=1S/C17H12ClN3O3S2/c18-13-7-6-12(10-14(13)21(23)24)20-16(22)15(11-4-2-1-3-5-11)26-17-19-8-9-25-17/h1-10,15H,(H,20,22)
InChIKeyWDMZBCKYJPDPAU-UHFFFAOYSA-N
MW405.89 g/mol
LogP5.18
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide

N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide (PubChem CID 60563885) has the molecular formula C17H12ClN3O3S2 and a molecular weight of 405.89 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide
PubChem CID60563885
Molecular FormulaC17H12ClN3O3S2
Molecular Weight405.89 g/mol
Exact Mass405.00
IUPAC NameN-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide
SMILESO=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1nccs1)c1ccccc1
InChIInChI=1S/C17H12ClN3O3S2/c18-13-7-6-12(10-14(13)21(23)24)20-16(22)15(11-4-2-1-3-5-11)26-17-19-8-9-25-17/h1-10,15H,(H,20,22)
InChIKeyWDMZBCKYJPDPAU-UHFFFAOYSA-N
XLogP5.18
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', '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

N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 4552228
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3275451
(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-(2-nitrophenoxy)-2-phenylacetamide
CID 18268134
2-[3-(3-chloro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chloro-3-nitrophenyl)-2-phenylacetamide
CID 23996065
2-amino-N-(4-chloro-3-nitrophenyl)-2-thiophen-2-ylacetamide
CID 115286307
[(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
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
(2R)-N-(2-nitrophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propanamide
CID 94196768
[(1R)-2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] cyclopropanecarboxylate
CID 7863188
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] butanoate
CID 42963105

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide (CID 60563885) is N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide is O=C(Nc1ccc(Cl)c([N+](=O)[O-])c1)C(Sc1nccs1)c1ccccc1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
The InChIKey is WDMZBCKYJPDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O3S2/c18-13-7-6-12(10-14(13)21(23)24)20-16(22)15(11-4-2-1-3-5-11)26-17-19-8-9-25-17/h1-10,15H,(H,20,22).
What are the key properties of N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide?
N-(4-chloro-3-nitrophenyl)-2-phenyl-2-(1,3-thiazol-2-ylsulfanyl)acetamide has a molecular weight of 405.89 g/mol, XLogP of 5.18, 6 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-(1,3-thiazol-2-ylsulfanyl)acetamide is sourced from PubChem (CID 60563885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).