5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole

C23H27N3O3S — CID 22130140

IUPAC5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
SMILESCCCn1c(COCc2ccccc2)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O3S/c1-4-13-25-21(16-29-15-18-9-6-5-7-10-18)24-22(17(2)3)23(25)30-20-12-8-11-19(14-20)26(27)28/h5-12,14,17H,4,13,15-16H2,1-3H3
InChIKeyITSAWFXBBXCMIP-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.19
Rot. Bonds10

About 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole

5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole (PubChem CID 22130140) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole.

Molecular Properties

Compound Name5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
PubChem CID22130140
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole
SMILESCCCn1c(COCc2ccccc2)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H27N3O3S/c1-4-13-25-21(16-29-15-18-9-6-5-7-10-18)24-22(17(2)3)23(25)30-20-12-8-11-19(14-20)26(27)28/h5-12,14,17H,4,13,15-16H2,1-3H3
InChIKeyITSAWFXBBXCMIP-UHFFFAOYSA-N
XLogP6.19
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.19
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole?
The IUPAC name of 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole (CID 22130140) is 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole.
What is the SMILES notation for 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole?
The canonical SMILES for 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole is CCCn1c(COCc2ccccc2)nc(C(C)C)c1Sc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole?
The InChIKey is ITSAWFXBBXCMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-4-13-25-21(16-29-15-18-9-6-5-7-10-18)24-22(17(2)3)23(25)30-20-12-8-11-19(14-20)26(27)28/h5-12,14,17H,4,13,15-16H2,1-3H3.
What are the key properties of 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole?
5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole has a molecular weight of 425.55 g/mol, XLogP of 6.19, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)sulfanyl-2-(phenylmethoxymethyl)-4-propan-2-yl-1-propylimidazole is sourced from PubChem (CID 22130140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).