[4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

C23H25N3O3S2 — CID 118013369

IUPAC[4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3s2)CC1c1ccccc1
InChIInChI=1S/C23H25N3O3S2/c27-22(18-10-14-31(28,29)15-11-18)26-13-12-25(16-20(26)17-6-2-1-3-7-17)23-24-19-8-4-5-9-21(19)30-23/h1-9,18,20H,10-16H2
InChIKeyJCVBGURSLNLGDA-UHFFFAOYSA-N
MW455.61 g/mol
LogP3.51
Rot. Bonds3

About [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone

[4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (PubChem CID 118013369) has the molecular formula C23H25N3O3S2 and a molecular weight of 455.61 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
PubChem CID118013369
Molecular FormulaC23H25N3O3S2
Molecular Weight455.61 g/mol
Exact Mass455.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
SMILESO=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3s2)CC1c1ccccc1
InChIInChI=1S/C23H25N3O3S2/c27-22(18-10-14-31(28,29)15-11-18)26-13-12-25(16-20(26)17-6-2-1-3-7-17)23-24-19-8-4-5-9-21(19)30-23/h1-9,18,20H,10-16H2
InChIKeyJCVBGURSLNLGDA-UHFFFAOYSA-N
XLogP3.51
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone (CID 118013369) is [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is O=C(C1CCS(=O)(=O)CC1)N1CCN(c2nc3ccccc3s2)CC1c1ccccc1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
The InChIKey is JCVBGURSLNLGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S2/c27-22(18-10-14-31(28,29)15-11-18)26-13-12-25(16-20(26)17-6-2-1-3-7-17)23-24-19-8-4-5-9-21(19)30-23/h1-9,18,20H,10-16H2.
What are the key properties of [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone?
[4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone has a molecular weight of 455.61 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)-2-phenylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone is sourced from PubChem (CID 118013369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).