4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine

C15H18N4OS — CID 45497525

IUPAC4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESCCOc1cccc2sc(NCCCn3ccnc3)nc12
InChIInChI=1S/C15H18N4OS/c1-2-20-12-5-3-6-13-14(12)18-15(21-13)17-7-4-9-19-10-8-16-11-19/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H,17,18)
InChIKeyUHOOFTBPMBXTSI-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.39
Rot. Bonds7

About 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine

4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 45497525) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
PubChem CID45497525
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine
SMILESCCOc1cccc2sc(NCCCn3ccnc3)nc12
InChIInChI=1S/C15H18N4OS/c1-2-20-12-5-3-6-13-14(12)18-15(21-13)17-7-4-9-19-10-8-16-11-19/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H,17,18)
InChIKeyUHOOFTBPMBXTSI-UHFFFAOYSA-N
XLogP3.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine (CID 45497525) is 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine is CCOc1cccc2sc(NCCCn3ccnc3)nc12.
What is the InChIKey of 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is UHOOFTBPMBXTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-2-20-12-5-3-6-13-14(12)18-15(21-13)17-7-4-9-19-10-8-16-11-19/h3,5-6,8,10-11H,2,4,7,9H2,1H3,(H,17,18).
What are the key properties of 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine?
4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 302.40 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-(3-imidazol-1-ylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 45497525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).