3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione

C27H29N3OS2 — CID 3448842

IUPAC3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione
SMILESCCOc1ccc2c(c1)sc(=S)n2CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N3OS2/c1-2-31-23-13-14-24-25(19-23)33-27(32)30(24)20-28-15-17-29(18-16-28)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,26H,2,15-18,20H2,1H3
InChIKeyIWWRJEOZPANBGI-UHFFFAOYSA-N
MW475.68 g/mol
LogP6.20
Rot. Bonds7

About 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione

3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione (PubChem CID 3448842) has the molecular formula C27H29N3OS2 and a molecular weight of 475.68 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione
PubChem CID3448842
Molecular FormulaC27H29N3OS2
Molecular Weight475.68 g/mol
Exact Mass475.18
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione
SMILESCCOc1ccc2c(c1)sc(=S)n2CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H29N3OS2/c1-2-31-23-13-14-24-25(19-23)33-27(32)30(24)20-28-15-17-29(18-16-28)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,26H,2,15-18,20H2,1H3
InChIKeyIWWRJEOZPANBGI-UHFFFAOYSA-N
XLogP6.20
TPSA20.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.68
LogP ≤ 56.20
H-Bond Donors ≤ 50
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 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione (CID 3448842) is 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione is CCOc1ccc2c(c1)sc(=S)n2CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione?
The InChIKey is IWWRJEOZPANBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS2/c1-2-31-23-13-14-24-25(19-23)33-27(32)30(24)20-28-15-17-29(18-16-28)26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,26H,2,15-18,20H2,1H3.
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione?
3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione has a molecular weight of 475.68 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)methyl]-6-ethoxy-1,3-benzothiazole-2-thione is sourced from PubChem (CID 3448842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).