[4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone

C25H20ClN5OS — CID 6618440

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone
SMILESO=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H20ClN5OS/c26-17-4-3-5-18(15-17)29-10-12-30(13-11-29)24(32)16-8-9-19-21(14-16)28-25(33)31-22-7-2-1-6-20(22)27-23(19)31/h1-9,14-15H,10-13H2,(H,28,33)
InChIKeyZQEHFGJCYOTKAH-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.31
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone

[4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone (PubChem CID 6618440) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone
PubChem CID6618440
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone
SMILESO=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C25H20ClN5OS/c26-17-4-3-5-18(15-17)29-10-12-30(13-11-29)24(32)16-8-9-19-21(14-16)28-25(33)31-22-7-2-1-6-20(22)27-23(19)31/h1-9,14-15H,10-13H2,(H,28,33)
InChIKeyZQEHFGJCYOTKAH-UHFFFAOYSA-N
XLogP5.31
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.31
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 [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone (CID 6618440) is [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone is O=C(c1ccc2c(c1)[nH]c(=S)n1c3ccccc3nc21)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone?
The InChIKey is ZQEHFGJCYOTKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c26-17-4-3-5-18(15-17)29-10-12-30(13-11-29)24(32)16-8-9-19-21(14-16)28-25(33)31-22-7-2-1-6-20(22)27-23(19)31/h1-9,14-15H,10-13H2,(H,28,33).
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone has a molecular weight of 473.99 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazolin-3-yl)methanone is sourced from PubChem (CID 6618440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).