2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole

C20H19N3OS — CID 134132637

IUPAC2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCCc2cnc[nH]2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3OS/c1-2-7-15(8-3-1)19(24-12-6-9-16-13-21-14-22-16)20-23-17-10-4-5-11-18(17)25-20/h1-5,7-8,10-11,13-14,19H,6,9,12H2,(H,21,22)
InChIKeyKASGCKWFLGQGFX-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.76
Rot. Bonds7

About 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole

2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole (PubChem CID 134132637) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
PubChem CID134132637
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
SMILESc1ccc(C(OCCCc2cnc[nH]2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C20H19N3OS/c1-2-7-15(8-3-1)19(24-12-6-9-16-13-21-14-22-16)20-23-17-10-4-5-11-18(17)25-20/h1-5,7-8,10-11,13-14,19H,6,9,12H2,(H,21,22)
InChIKeyKASGCKWFLGQGFX-UHFFFAOYSA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole (CID 134132637) is 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole is c1ccc(C(OCCCc2cnc[nH]2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
The InChIKey is KASGCKWFLGQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c1-2-7-15(8-3-1)19(24-12-6-9-16-13-21-14-22-16)20-23-17-10-4-5-11-18(17)25-20/h1-5,7-8,10-11,13-14,19H,6,9,12H2,(H,21,22).
What are the key properties of 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole?
2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole has a molecular weight of 349.46 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 134132637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).