N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C22H17N5OS3 — CID 34288974

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 34288974) has the molecular formula C22H17N5OS3 and a molecular weight of 463.61 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 34288974
• Molecular Formula: C22H17N5OS3
• Molecular Weight: 463.61 g/mol
• Exact Mass: 463.06
• IUPAC Name: N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(-c2nc3ccccc3s2)c1
• InChI: InChI=1S/C22H17N5OS3/c28-19(10-11-27-20(25-26-22(27)29)18-9-4-12-30-18)23-15-6-3-5-14(13-15)21-24-16-7-1-2-8-17(16)31-21/h1-9,12-13H,10-11H2,(H,23,28)(H,26,29)
• InChIKey: LMHSRHALAGAXCZ-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 75.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.61
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 34288974) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)Nc1cccc(-c2nc3ccccc3s2)c1.

What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The InChIKey is LMHSRHALAGAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5OS3/c28-19(10-11-27-20(25-26-22(27)29)18-9-4-12-30-18)23-15-6-3-5-14(13-15)21-24-16-7-1-2-8-17(16)31-21/h1-9,12-13H,10-11H2,(H,23,28)(H,26,29).

What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 463.61 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 34288974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).