1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole

C19H18ClN3O2S — CID 5279033

IUPAC1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCSC(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O2S/c1-14-21-13-18(23(24)25)22(14)10-11-26-19(15-6-3-2-4-7-15)16-8-5-9-17(20)12-16/h2-9,12-13,19H,10-11H2,1H3
InChIKeyTVBQEANAFBXKLJ-UHFFFAOYSA-N
MW387.89 g/mol
LogP5.28
Rot. Bonds7

About 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole

1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole (PubChem CID 5279033) has the molecular formula C19H18ClN3O2S and a molecular weight of 387.89 g/mol. Its IUPAC name is 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole
PubChem CID5279033
Molecular FormulaC19H18ClN3O2S
Molecular Weight387.89 g/mol
Exact Mass387.08
IUPAC Name1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCSC(c1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C19H18ClN3O2S/c1-14-21-13-18(23(24)25)22(14)10-11-26-19(15-6-3-2-4-7-15)16-8-5-9-17(20)12-16/h2-9,12-13,19H,10-11H2,1H3
InChIKeyTVBQEANAFBXKLJ-UHFFFAOYSA-N
XLogP5.28
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.89
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole?
The IUPAC name of 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole (CID 5279033) is 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1CCSC(c1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole?
The InChIKey is TVBQEANAFBXKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S/c1-14-21-13-18(23(24)25)22(14)10-11-26-19(15-6-3-2-4-7-15)16-8-5-9-17(20)12-16/h2-9,12-13,19H,10-11H2,1H3.
What are the key properties of 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole?
1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole has a molecular weight of 387.89 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chlorophenyl)-phenylmethyl]sulfanylethyl]-2-methyl-5-nitroimidazole is sourced from PubChem (CID 5279033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).