2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

C21H18N4O2S2 — CID 41188277

About 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (PubChem CID 41188277) has the molecular formula C21H18N4O2S2 and a molecular weight of 422.54 g/mol. Its IUPAC name is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
• PubChem CID: 41188277
• Molecular Formula: C21H18N4O2S2
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.09
• IUPAC Name: 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole
• SMILES: C=CCn1c(SCc2nc3ccccc3s2)nnc1[C@H]1COc2ccccc2O1
• InChI: InChI=1S/C21H18N4O2S2/c1-2-11-25-20(17-12-26-15-8-4-5-9-16(15)27-17)23-24-21(25)28-13-19-22-14-7-3-6-10-18(14)29-19/h2-10,17H,1,11-13H2/t17-/m1/s1
• InChIKey: YHLYVNIXUZFRKQ-QGZVFWFLSA-N
• XLogP: 4.88
• TPSA: 62.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?

The IUPAC name of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole (CID 41188277) is 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?

The canonical SMILES for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is C=CCn1c(SCc2nc3ccccc3s2)nnc1[C@H]1COc2ccccc2O1.

What is the InChIKey of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?

The InChIKey is YHLYVNIXUZFRKQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H18N4O2S2/c1-2-11-25-20(17-12-26-15-8-4-5-9-16(15)27-17)23-24-21(25)28-13-19-22-14-7-3-6-10-18(14)29-19/h2-10,17H,1,11-13H2/t17-/m1/s1.

What are the key properties of 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole?

2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole has a molecular weight of 422.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-benzothiazole is sourced from PubChem (CID 41188277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).