About dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate)
dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) (PubChem CID 87511708) has the molecular formula C18H22MoN8O2S10
and a molecular weight of 799.04 g/mol. Its IUPAC name is dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate).
Molecular Properties
| Compound Name | dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) |
|---|
| PubChem CID | 87511708 |
|---|
| Molecular Formula | C18H22MoN8O2S10 |
|---|
| Molecular Weight | 799.04 g/mol |
|---|
| Exact Mass | 799.81 |
|---|
| IUPAC Name | dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) |
|---|
| SMILES | O=[Mo+2]=O.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])C1NCCS1.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])C1NCCS1 |
|---|
| InChI | InChI=1S/2C9H12N4S5.Mo.2O/c2*14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7;;;/h2*1-3,7,10-11H,4-5H2,(H,14,15)(H,16,17);;;/q;;+2;;/p-2 |
|---|
| InChIKey | XKBZSSXWCSEACF-UHFFFAOYSA-L |
|---|
| XLogP | 3.17 |
|---|
| TPSA | 102.74 Ų |
|---|
| H-Bond Donors | 6 |
|---|
| H-Bond Acceptors | 12 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 799.04 |
| LogP ≤ 5 | 3.17 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
|---|
Analyze dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) 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 dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate)?
The IUPAC name of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) (CID 87511708) is dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate).
What is the SMILES notation for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate)?
The canonical SMILES for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) is O=[Mo+2]=O.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])C1NCCS1.S=C(S)N(c1ccc[nH]1)N(C(=S)[S-])C1NCCS1.
What is the InChIKey of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate)?
The InChIKey is XKBZSSXWCSEACF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H12N4S5.Mo.2O/c2*14-8(15)12(6-2-1-3-10-6)13(9(16)17)7-11-4-5-18-7;;;/h2*1-3,7,10-11H,4-5H2,(H,14,15)(H,16,17);;;/q;;+2;;/p-2.
What are the key properties of dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate)?
dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) has a molecular weight of 799.04 g/mol, XLogP of 3.17, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dioxomolybdenum(2+);bis(N-[dithiocarboxy(1H-pyrrol-2-yl)amino]-N-(1,3-thiazolidin-2-yl)carbamodithioate) is sourced from PubChem (CID 87511708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).