prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C22H23N5O3S3 — CID 21012671

About prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 21012671) has the molecular formula C22H23N5O3S3 and a molecular weight of 501.66 g/mol. Its IUPAC name is prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 21012671
• Molecular Formula: C22H23N5O3S3
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.10
• IUPAC Name: prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: C=CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccccc3)n2CC=C)nc1C
• InChI: InChI=1S/C22H23N5O3S3/c1-4-11-27-17(13-31-16-9-7-6-8-10-16)25-26-22(27)32-14-18(28)24-21-23-15(3)19(33-21)20(29)30-12-5-2/h4-10H,1-2,11-14H2,3H3,(H,23,24,28)
• InChIKey: AIQLBAXDSFMZJT-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 21012671) is prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccccc3)n2CC=C)nc1C.

What is the InChIKey of prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is AIQLBAXDSFMZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S3/c1-4-11-27-17(13-31-16-9-7-6-8-10-16)25-26-22(27)32-14-18(28)24-21-23-15(3)19(33-21)20(29)30-12-5-2/h4-10H,1-2,11-14H2,3H3,(H,23,24,28).

What are the key properties of prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?

prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 501.66 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21012671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).