2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

C19H18ClN5O3S — CID 24567642

IUPAC2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H18ClN5O3S/c20-13-5-6-14-15(11-13)22-19(21-14)29-12-18(26)24-9-7-23(8-10-24)16-3-1-2-4-17(16)25(27)28/h1-6,11H,7-10,12H2,(H,21,22)
InChIKeyHWAOCDUCMYURKO-UHFFFAOYSA-N
MW431.91 g/mol
LogP3.57
Rot. Bonds5

About 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (PubChem CID 24567642) has the molecular formula C19H18ClN5O3S and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
PubChem CID24567642
Molecular FormulaC19H18ClN5O3S
Molecular Weight431.91 g/mol
Exact Mass431.08
IUPAC Name2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H18ClN5O3S/c20-13-5-6-14-15(11-13)22-19(21-14)29-12-18(26)24-9-7-23(8-10-24)16-3-1-2-4-17(16)25(27)28/h1-6,11H,7-10,12H2,(H,21,22)
InChIKeyHWAOCDUCMYURKO-UHFFFAOYSA-N
XLogP3.57
TPSA95.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone (CID 24567642) is 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is O=C(CSc1nc2ccc(Cl)cc2[nH]1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
The InChIKey is HWAOCDUCMYURKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3S/c20-13-5-6-14-15(11-13)22-19(21-14)29-12-18(26)24-9-7-23(8-10-24)16-3-1-2-4-17(16)25(27)28/h1-6,11H,7-10,12H2,(H,21,22).
What are the key properties of 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone?
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone has a molecular weight of 431.91 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 24567642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).