1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole

C19H16ClN3O4S — CID 17481877

IUPAC1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
SMILESCc1c(Cl)cccc1-n1ccnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H16ClN3O4S/c1-12-16(20)3-2-4-17(12)22-6-5-21-19(22)28-10-14-8-15(23(24)25)7-13-9-26-11-27-18(13)14/h2-8H,9-11H2,1H3
InChIKeyBHAZKTOIRFTQTL-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.90
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole

1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole (PubChem CID 17481877) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
PubChem CID17481877
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
SMILESCc1c(Cl)cccc1-n1ccnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2
InChIInChI=1S/C19H16ClN3O4S/c1-12-16(20)3-2-4-17(12)22-6-5-21-19(22)28-10-14-8-15(23(24)25)7-13-9-26-11-27-18(13)14/h2-8H,9-11H2,1H3
InChIKeyBHAZKTOIRFTQTL-UHFFFAOYSA-N
XLogP4.90
TPSA79.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.90
H-Bond Donors ≤ 50
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

1-(2,3-dimethylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole
CID 24579631
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
3-(furan-2-yl)-4-methyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 7816006
3-(3-chlorophenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 112770609
4-(4-chlorophenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-phenyl-1,2,4-triazole
CID 2087843
1-[4-(2-methoxyphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazol-3-yl]piperidine
CID 27763230
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
4-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(thiophen-2-ylmethyl)-1,2,4-triazole
CID 7742437
3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazole
CID 7675504
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
3-benzyl-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-phenyl-1,2,4-triazole
CID 42411553

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole (CID 17481877) is 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole is Cc1c(Cl)cccc1-n1ccnc1SCc1cc([N+](=O)[O-])cc2c1OCOC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole?
The InChIKey is BHAZKTOIRFTQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c1-12-16(20)3-2-4-17(12)22-6-5-21-19(22)28-10-14-8-15(23(24)25)7-13-9-26-11-27-18(13)14/h2-8H,9-11H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole?
1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole has a molecular weight of 417.87 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]imidazole is sourced from PubChem (CID 17481877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).