6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

C20H24N4S — CID 126761047

IUPAC6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCC/C=C/C(=C\c1ncn(Cc2ccc3nc(N)sc3c2)c1C)CC
InChIInChI=1S/C20H24N4S/c1-4-6-7-15(5-2)10-18-14(3)24(13-22-18)12-16-8-9-17-19(11-16)25-20(21)23-17/h6-11,13H,4-5,12H2,1-3H3,(H2,21,23)/b7-6+,15-10-
InChIKeyZXPXHLZNTBKNIN-ZWWGVYCGSA-N
MW352.51 g/mol
LogP5.19
Rot. Bonds6

About 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine

6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (PubChem CID 126761047) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
PubChem CID126761047
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine
SMILESCC/C=C/C(=C\c1ncn(Cc2ccc3nc(N)sc3c2)c1C)CC
InChIInChI=1S/C20H24N4S/c1-4-6-7-15(5-2)10-18-14(3)24(13-22-18)12-16-8-9-17-19(11-16)25-20(21)23-17/h6-11,13H,4-5,12H2,1-3H3,(H2,21,23)/b7-6+,15-10-
InChIKeyZXPXHLZNTBKNIN-ZWWGVYCGSA-N
XLogP5.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.51
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine (CID 126761047) is 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is CC/C=C/C(=C\c1ncn(Cc2ccc3nc(N)sc3c2)c1C)CC.
What is the InChIKey of 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
The InChIKey is ZXPXHLZNTBKNIN-ZWWGVYCGSA-N. The full InChI is InChI=1S/C20H24N4S/c1-4-6-7-15(5-2)10-18-14(3)24(13-22-18)12-16-8-9-17-19(11-16)25-20(21)23-17/h6-11,13H,4-5,12H2,1-3H3,(H2,21,23)/b7-6+,15-10-.
What are the key properties of 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine?
6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine has a molecular weight of 352.51 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(1Z,3E)-2-ethylhexa-1,3-dienyl]-5-methylimidazol-1-yl]methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 126761047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).