dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C17H18N4O5S2 — CID 16517781

About dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 16517781) has the molecular formula C17H18N4O5S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• PubChem CID: 16517781
• Molecular Formula: C17H18N4O5S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.07
• IUPAC Name: dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
• SMILES: C=CCNc1nnc(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)s1
• InChI: InChI=1S/C17H18N4O5S2/c1-4-5-18-16-20-21-17(28-16)27-9-13(22)19-12-7-10(14(23)25-2)6-11(8-12)15(24)26-3/h4,6-8H,1,5,9H2,2-3H3,(H,18,20)(H,19,22)
• InChIKey: NBPKEZJWCKCKQP-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 119.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	2
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 dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 16517781) is dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is C=CCNc1nnc(SCC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)s1.

What is the InChIKey of dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

The InChIKey is NBPKEZJWCKCKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5S2/c1-4-5-18-16-20-21-17(28-16)27-9-13(22)19-12-7-10(14(23)25-2)6-11(8-12)15(24)26-3/h4,6-8H,1,5,9H2,2-3H3,(H,18,20)(H,19,22).

What are the key properties of dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?

dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 422.49 g/mol, XLogP of 2.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16517781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).