2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide

C19H17ClN4O4S — CID 43996498

IUPAC2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O4S/c20-14-6-4-13(5-7-14)9-23-10-16(11-25)22-19(23)29-12-18(26)21-15-2-1-3-17(8-15)24(27)28/h1-8,10,25H,9,11-12H2,(H,21,26)
InChIKeyAINFSDOPUINDRF-UHFFFAOYSA-N
MW432.89 g/mol
LogP3.72
Rot. Bonds8

About 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide

2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (PubChem CID 43996498) has the molecular formula C19H17ClN4O4S and a molecular weight of 432.89 g/mol. Its IUPAC name is 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
PubChem CID43996498
Molecular FormulaC19H17ClN4O4S
Molecular Weight432.89 g/mol
Exact Mass432.07
IUPAC Name2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H17ClN4O4S/c20-14-6-4-13(5-7-14)9-23-10-16(11-25)22-19(23)29-12-18(26)21-15-2-1-3-17(8-15)24(27)28/h1-8,10,25H,9,11-12H2,(H,21,26)
InChIKeyAINFSDOPUINDRF-UHFFFAOYSA-N
XLogP3.72
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 43996499
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43996523
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621498
N-(1,3-benzodioxol-5-yl)-2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996496
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621863
2-(4-chlorophenyl)-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299488
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 7963604
2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 24662733
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996436
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(3-nitrophenyl)acetamide;hydrate
CID 139088112
2-[[6-(4-chlorophenyl)-3-cyano-4-phenyl-2-pyridinyl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 3125459

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide (CID 43996498) is 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is O=C(CSc1nc(CO)cn1Cc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
The InChIKey is AINFSDOPUINDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4S/c20-14-6-4-13(5-7-14)9-23-10-16(11-25)22-19(23)29-12-18(26)21-15-2-1-3-17(8-15)24(27)28/h1-8,10,25H,9,11-12H2,(H,21,26).
What are the key properties of 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide?
2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide has a molecular weight of 432.89 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-chlorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 43996498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).