(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone

C29H20N4OS — CID 46702376

IUPAC(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone
SMILESO=C(c1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C29H20N4OS/c34-28(32-24-19-11-10-18-23(24)30-29(32)35)27-25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)31-33(27)22-16-8-3-9-17-22/h1-19H,(H,30,35)
InChIKeyKDDLCOHIDKCEBL-UHFFFAOYSA-N
MW472.57 g/mol
LogP6.91
Rot. Bonds4

About (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone

(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone (PubChem CID 46702376) has the molecular formula C29H20N4OS and a molecular weight of 472.57 g/mol. Its IUPAC name is (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone.

Molecular Properties

Compound Name(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone
PubChem CID46702376
Molecular FormulaC29H20N4OS
Molecular Weight472.57 g/mol
Exact Mass472.14
IUPAC Name(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone
SMILESO=C(c1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1)n1c(=S)[nH]c2ccccc21
InChIInChI=1S/C29H20N4OS/c34-28(32-24-19-11-10-18-23(24)30-29(32)35)27-25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)31-33(27)22-16-8-3-9-17-22/h1-19H,(H,30,35)
InChIKeyKDDLCOHIDKCEBL-UHFFFAOYSA-N
XLogP6.91
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone?
The IUPAC name of (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone (CID 46702376) is (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone.
What is the SMILES notation for (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone?
The canonical SMILES for (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone is O=C(c1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1)n1c(=S)[nH]c2ccccc21.
What is the InChIKey of (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone?
The InChIKey is KDDLCOHIDKCEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4OS/c34-28(32-24-19-11-10-18-23(24)30-29(32)35)27-25(20-12-4-1-5-13-20)26(21-14-6-2-7-15-21)31-33(27)22-16-8-3-9-17-22/h1-19H,(H,30,35).
What are the key properties of (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone?
(2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone has a molecular weight of 472.57 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylidene-3H-benzimidazol-1-yl)-(1,3,4-triphenylpyrazol-5-yl)methanone is sourced from PubChem (CID 46702376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).