3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline

C19H18N6S — CID 54098537

IUPAC3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline
SMILESC(=Cc1nc2ccccc2s1)c1cccc(NCCCc2nn[nH]n2)c1
InChIInChI=1S/C19H18N6S/c1-2-8-17-16(7-1)21-19(26-17)11-10-14-5-3-6-15(13-14)20-12-4-9-18-22-24-25-23-18/h1-3,5-8,10-11,13,20H,4,9,12H2,(H,22,23,24,25)
InChIKeyMYWUPLGVFCSEOG-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.02
Rot. Bonds7

About 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline

3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline (PubChem CID 54098537) has the molecular formula C19H18N6S and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline
PubChem CID54098537
Molecular FormulaC19H18N6S
Molecular Weight362.46 g/mol
Exact Mass362.13
IUPAC Name3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline
SMILESC(=Cc1nc2ccccc2s1)c1cccc(NCCCc2nn[nH]n2)c1
InChIInChI=1S/C19H18N6S/c1-2-8-17-16(7-1)21-19(26-17)11-10-14-5-3-6-15(13-14)20-12-4-9-18-22-24-25-23-18/h1-3,5-8,10-11,13,20H,4,9,12H2,(H,22,23,24,25)
InChIKeyMYWUPLGVFCSEOG-UHFFFAOYSA-N
XLogP4.02
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.02
H-Bond Donors ≤ 52
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 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline (CID 54098537) is 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline is C(=Cc1nc2ccccc2s1)c1cccc(NCCCc2nn[nH]n2)c1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline?
The InChIKey is MYWUPLGVFCSEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6S/c1-2-8-17-16(7-1)21-19(26-17)11-10-14-5-3-6-15(13-14)20-12-4-9-18-22-24-25-23-18/h1-3,5-8,10-11,13,20H,4,9,12H2,(H,22,23,24,25).
What are the key properties of 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline?
3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline has a molecular weight of 362.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-[3-(2H-tetrazol-5-yl)propyl]aniline is sourced from PubChem (CID 54098537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).