N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide

C22H18FN3O2S — CID 155113876

IUPACN-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Nc3cccc(F)c3)ccc21
InChIInChI=1S/C22H18FN3O2S/c1-28-20-8-3-2-5-15(20)13-26-19-10-9-14(11-18(19)25-22(26)29)21(27)24-17-7-4-6-16(23)12-17/h2-12H,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyWRXNGEDTGHIPCR-UHFFFAOYSA-N
MW407.47 g/mol
LogP5.15
Rot. Bonds5

About N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide

N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide (PubChem CID 155113876) has the molecular formula C22H18FN3O2S and a molecular weight of 407.47 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
PubChem CID155113876
Molecular FormulaC22H18FN3O2S
Molecular Weight407.47 g/mol
Exact Mass407.11
IUPAC NameN-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide
SMILESCOc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Nc3cccc(F)c3)ccc21
InChIInChI=1S/C22H18FN3O2S/c1-28-20-8-3-2-5-15(20)13-26-19-10-9-14(11-18(19)25-22(26)29)21(27)24-17-7-4-6-16(23)12-17/h2-12H,13H2,1H3,(H,24,27)(H,25,29)
InChIKeyWRXNGEDTGHIPCR-UHFFFAOYSA-N
XLogP5.15
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 5272242
CID 5272242
CID 1091844
CID 1091844
CID 1306211
CID 1306211
CID 3232141
CID 3232141
CID 16028505
CID 16028505
CID 16028529
CID 16028529
CID 44443448
CID 44443448
CID 166630441
CID 166630441
CID 166634223
CID 166634223
CID 166635619
CID 166635619
CID 3232138
CID 3232138
CID 57509647
CID 57509647

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide (CID 155113876) is N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide is COc1ccccc1Cn1c(=S)[nH]c2cc(C(=O)Nc3cccc(F)c3)ccc21.
What is the InChIKey of N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
The InChIKey is WRXNGEDTGHIPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S/c1-28-20-8-3-2-5-15(20)13-26-19-10-9-14(11-18(19)25-22(26)29)21(27)24-17-7-4-6-16(23)12-17/h2-12H,13H2,1H3,(H,24,27)(H,25,29).
What are the key properties of N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide?
N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2-sulfanylidene-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 155113876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).