(Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile

C26H21N5O2S2 — CID 135911522

About (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile

(Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile (PubChem CID 135911522) has the molecular formula C26H21N5O2S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
• PubChem CID: 135911522
• Molecular Formula: C26H21N5O2S2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.11
• IUPAC Name: (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile
• SMILES: Cc1occc1-c1nnc(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)n1Cc1ccccc1
• InChI: InChI=1S/C26H21N5O2S2/c1-16-19(12-13-33-16)24-29-30-26(31(24)15-18-8-4-3-5-9-18)34-17(2)23(32)20(14-27)25-28-21-10-6-7-11-22(21)35-25/h3-13,17,32H,15H2,1-2H3/b23-20-
• InChIKey: ASDRJMIHUNRZHG-ATJXCDBQSA-N
• XLogP: 6.48
• TPSA: 100.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?

The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile (CID 135911522) is (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile.

What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?

The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile is Cc1occc1-c1nnc(SC(C)/C(O)=C(\C#N)c2nc3ccccc3s2)n1Cc1ccccc1.

What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?

The InChIKey is ASDRJMIHUNRZHG-ATJXCDBQSA-N. The full InChI is InChI=1S/C26H21N5O2S2/c1-16-19(12-13-33-16)24-29-30-26(31(24)15-18-8-4-3-5-9-18)34-17(2)23(32)20(14-27)25-28-21-10-6-7-11-22(21)35-25/h3-13,17,32H,15H2,1-2H3/b23-20-.

What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile?

(Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile has a molecular weight of 499.62 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzothiazol-2-yl)-4-[[4-benzyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-3-hydroxypent-2-enenitrile is sourced from PubChem (CID 135911522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).