5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione

C21H13N3OS2 — CID 2033433

IUPAC5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc2ccccc2c1
InChIInChI=1S/C21H13N3OS2/c25-20-18(12-19-22-16-7-3-4-8-17(16)23-19)27-21(26)24(20)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,25H
InChIKeyKSKXJHTVSNBJCN-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.38
Rot. Bonds2

About 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione

5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione (PubChem CID 2033433) has the molecular formula C21H13N3OS2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione
PubChem CID2033433
Molecular FormulaC21H13N3OS2
Molecular Weight387.49 g/mol
Exact Mass387.05
IUPAC Name5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione
SMILESOc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc2ccccc2c1
InChIInChI=1S/C21H13N3OS2/c25-20-18(12-19-22-16-7-3-4-8-17(16)23-19)27-21(26)24(20)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,25H
InChIKeyKSKXJHTVSNBJCN-UHFFFAOYSA-N
XLogP4.38
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione?
The IUPAC name of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione (CID 2033433) is 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione.
What is the SMILES notation for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione?
The canonical SMILES for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione is Oc1c(C=C2N=c3ccccc3=N2)sc(=S)n1-c1ccc2ccccc2c1.
What is the InChIKey of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione?
The InChIKey is KSKXJHTVSNBJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3OS2/c25-20-18(12-19-22-16-7-3-4-8-17(16)23-19)27-21(26)24(20)15-10-9-13-5-1-2-6-14(13)11-15/h1-12,25H.
What are the key properties of 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione?
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione has a molecular weight of 387.49 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-naphthalen-2-yl-1,3-thiazole-2-thione is sourced from PubChem (CID 2033433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).