N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

C20H16FN3O2S — CID 43017725

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC(NC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cc2ccccc2o1
InChIInChI=1S/C20H16FN3O2S/c1-12(18-10-13-4-2-3-5-17(13)26-18)23-19(25)16-11-22-20(27)24(16)15-8-6-14(21)7-9-15/h2-12H,1H3,(H,22,27)(H,23,25)
InChIKeyPNNOXYCNRJMRHM-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.91
Rot. Bonds4

About N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide

N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (PubChem CID 43017725) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
PubChem CID43017725
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide
SMILESCC(NC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cc2ccccc2o1
InChIInChI=1S/C20H16FN3O2S/c1-12(18-10-13-4-2-3-5-17(13)26-18)23-19(25)16-11-22-20(27)24(16)15-8-6-14(21)7-9-15/h2-12H,1H3,(H,22,27)(H,23,25)
InChIKeyPNNOXYCNRJMRHM-UHFFFAOYSA-N
XLogP4.91
TPSA62.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide (CID 43017725) is N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is CC(NC(=O)c1c[nH]c(=S)n1-c1ccc(F)cc1)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
The InChIKey is PNNOXYCNRJMRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c1-12(18-10-13-4-2-3-5-17(13)26-18)23-19(25)16-11-22-20(27)24(16)15-8-6-14(21)7-9-15/h2-12H,1H3,(H,22,27)(H,23,25).
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide?
N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-3-(4-fluorophenyl)-2-sulfanylidene-1H-imidazole-4-carboxamide is sourced from PubChem (CID 43017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).