N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H21N5OS3 — CID 21012785

About N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 21012785) has the molecular formula C22H21N5OS3 and a molecular weight of 467.65 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• PubChem CID: 21012785
• Molecular Formula: C22H21N5OS3
• Molecular Weight: 467.65 g/mol
• Exact Mass: 467.09
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
• SMILES: C=CCn1c(CSc2ccccc2)nnc1SC(C)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C22H21N5OS3/c1-3-13-27-19(14-29-16-9-5-4-6-10-16)25-26-22(27)30-15(2)20(28)24-21-23-17-11-7-8-12-18(17)31-21/h3-12,15H,1,13-14H2,2H3,(H,23,24,28)
• InChIKey: KPBWRMHUMKXHBF-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.65
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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 N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 21012785) is N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C=CCn1c(CSc2ccccc2)nnc1SC(C)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

The InChIKey is KPBWRMHUMKXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS3/c1-3-13-27-19(14-29-16-9-5-4-6-10-16)25-26-22(27)30-15(2)20(28)24-21-23-17-11-7-8-12-18(17)31-21/h3-12,15H,1,13-14H2,2H3,(H,23,24,28).

What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?

N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 467.65 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 21012785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).