methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate

C20H27N4O4S+ — CID 11938132

About methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate (PubChem CID 11938132) has the molecular formula C20H27N4O4S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate
• PubChem CID: 11938132
• Molecular Formula: C20H27N4O4S+
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.17
• IUPAC Name: methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate
• SMILES: C=CCn1c(COc2cccc(C)c2)nn(C[NH+]2C[C@H](O)C[C@H]2C(=O)OC)c1=S
• InChI: InChI=1S/C20H26N4O4S/c1-4-8-23-18(12-28-16-7-5-6-14(2)9-16)21-24(20(23)29)13-22-11-15(25)10-17(22)19(26)27-3/h4-7,9,15,17,25H,1,8,10-13H2,2-3H3/p+1/t15-,17+/m1/s1
• InChIKey: RVSGMGIRGBIGNS-WBVHZDCISA-O
• XLogP: 0.64
• TPSA: 82.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate?

The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate (CID 11938132) is methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate.

What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate?

The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate is C=CCn1c(COc2cccc(C)c2)nn(C[NH+]2C[C@H](O)C[C@H]2C(=O)OC)c1=S.

What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate?

The InChIKey is RVSGMGIRGBIGNS-WBVHZDCISA-O. The full InChI is InChI=1S/C20H26N4O4S/c1-4-8-23-18(12-28-16-7-5-6-14(2)9-16)21-24(20(23)29)13-22-11-15(25)10-17(22)19(26)27-3/h4-7,9,15,17,25H,1,8,10-13H2,2-3H3/p+1/t15-,17+/m1/s1.

What are the key properties of methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate?

methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate has a molecular weight of 419.53 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4R)-4-hydroxy-1-[[3-[(3-methylphenoxy)methyl]-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]pyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 11938132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).