About (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde
(Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde (PubChem CID 159242879) has the molecular formula C17H17N5O3S2
and a molecular weight of 403.49 g/mol. Its IUPAC name is (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde.
Molecular Properties
| Compound Name | (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde |
|---|
| PubChem CID | 159242879 |
|---|
| Molecular Formula | C17H17N5O3S2 |
|---|
| Molecular Weight | 403.49 g/mol |
|---|
| Exact Mass | 403.08 |
|---|
| IUPAC Name | (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde |
|---|
| SMILES | CSc1ccnc(C)c1C=O.CSc1ccncc1/C=C(\N=[N+]=[N-])C(=O)O |
|---|
| InChI | InChI=1S/C9H8N4O2S.C8H9NOS/c1-16-8-2-3-11-5-6(8)4-7(9(14)15)12-13-10;1-6-7(5-10)8(11-2)3-4-9-6/h2-5H,1H3,(H,14,15);3-5H,1-2H3/b7-4-; |
|---|
| InChIKey | KUHUBGJITOMOKK-ZULQGGHCSA-N |
|---|
| XLogP | 4.46 |
|---|
| TPSA | 128.91 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 27 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 403.49 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde?
The IUPAC name of (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde (CID 159242879) is (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde.
What is the SMILES notation for (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde?
The canonical SMILES for (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde is CSc1ccnc(C)c1C=O.CSc1ccncc1/C=C(\N=[N+]=[N-])C(=O)O.
What is the InChIKey of (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde?
The InChIKey is KUHUBGJITOMOKK-ZULQGGHCSA-N. The full InChI is InChI=1S/C9H8N4O2S.C8H9NOS/c1-16-8-2-3-11-5-6(8)4-7(9(14)15)12-13-10;1-6-7(5-10)8(11-2)3-4-9-6/h2-5H,1H3,(H,14,15);3-5H,1-2H3/b7-4-;.
What are the key properties of (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde?
(Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde has a molecular weight of 403.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-3-(4-methylsulfanyl-3-pyridinyl)prop-2-enoic acid;2-methyl-4-methylsulfanylpyridine-3-carbaldehyde is sourced from PubChem (CID 159242879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).