N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide

C18H11FN4O2S2 — CID 4762626

IUPACN-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide
SMILESO=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccccc1F
InChIInChI=1S/C18H11FN4O2S2/c19-11-6-2-1-5-10(11)16(24)22-23-17(25)14(27-18(23)26)9-15-20-12-7-3-4-8-13(12)21-15/h1-9,25H,(H,22,24)
InChIKeyFPFMEUCSURMPEZ-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.76
Rot. Bonds3

About N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide

N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide (PubChem CID 4762626) has the molecular formula C18H11FN4O2S2 and a molecular weight of 398.44 g/mol. Its IUPAC name is N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide
PubChem CID4762626
Molecular FormulaC18H11FN4O2S2
Molecular Weight398.44 g/mol
Exact Mass398.03
IUPAC NameN-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide
SMILESO=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccccc1F
InChIInChI=1S/C18H11FN4O2S2/c19-11-6-2-1-5-10(11)16(24)22-23-17(25)14(27-18(23)26)9-15-20-12-7-3-4-8-13(12)21-15/h1-9,25H,(H,22,24)
InChIKeyFPFMEUCSURMPEZ-UHFFFAOYSA-N
XLogP2.76
TPSA78.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide?
The IUPAC name of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide (CID 4762626) is N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide?
The canonical SMILES for N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide is O=C(Nn1c(O)c(C=C2N=c3ccccc3=N2)sc1=S)c1ccccc1F.
What is the InChIKey of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide?
The InChIKey is FPFMEUCSURMPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O2S2/c19-11-6-2-1-5-10(11)16(24)22-23-17(25)14(27-18(23)26)9-15-20-12-7-3-4-8-13(12)21-15/h1-9,25H,(H,22,24).
What are the key properties of N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide?
N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide has a molecular weight of 398.44 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-2-fluorobenzamide is sourced from PubChem (CID 4762626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).