methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

C18H19N5O2S2 — CID 1180341

About methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (PubChem CID 1180341) has the molecular formula C18H19N5O2S2 and a molecular weight of 401.52 g/mol. Its IUPAC name is methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
• PubChem CID: 1180341
• Molecular Formula: C18H19N5O2S2
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.10
• IUPAC Name: methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate
• SMILES: C=CCn1c(Cc2csc(N)n2)nnc1SCc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C18H19N5O2S2/c1-3-8-23-15(9-14-11-26-17(19)20-14)21-22-18(23)27-10-12-4-6-13(7-5-12)16(24)25-2/h3-7,11H,1,8-10H2,2H3,(H2,19,20)
• InChIKey: YAWNXNWYNJTZJJ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?

The IUPAC name of methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate (CID 1180341) is methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate.

What is the SMILES notation for methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?

The canonical SMILES for methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is C=CCn1c(Cc2csc(N)n2)nnc1SCc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?

The InChIKey is YAWNXNWYNJTZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S2/c1-3-8-23-15(9-14-11-26-17(19)20-14)21-22-18(23)27-10-12-4-6-13(7-5-12)16(24)25-2/h3-7,11H,1,8-10H2,2H3,(H2,19,20).

What are the key properties of methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate?

methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate has a molecular weight of 401.52 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[(2-amino-1,3-thiazol-4-yl)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate is sourced from PubChem (CID 1180341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).