4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole

C21H19N4O4S4- — CID 154970856

About 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole

4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole (PubChem CID 154970856) has the molecular formula C21H19N4O4S4- and a molecular weight of 519.68 g/mol. Its IUPAC name is 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
• PubChem CID: 154970856
• Molecular Formula: C21H19N4O4S4-
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.03
• IUPAC Name: 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole
• SMILES: CCOC(=O)c1csc(N[C@@H](Cc2ccc(NS(=O)[O-])cc2)c2csc(-c3cccs3)n2)n1
• InChI: InChI=1S/C21H20N4O4S4/c1-2-29-20(26)17-12-32-21(24-17)23-15(10-13-5-7-14(8-6-13)25-33(27)28)16-11-31-19(22-16)18-4-3-9-30-18/h3-9,11-12,15,25H,2,10H2,1H3,(H,23,24)(H,27,28)/p-1/t15-/m0/s1
• InChIKey: XDKFRNBULUJTBB-HNNXBMFYSA-M
• XLogP: 5.11
• TPSA: 116.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?

The IUPAC name of 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole (CID 154970856) is 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole.

What is the SMILES notation for 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?

The canonical SMILES for 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole is CCOC(=O)c1csc(N[C@@H](Cc2ccc(NS(=O)[O-])cc2)c2csc(-c3cccs3)n2)n1.

What is the InChIKey of 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?

The InChIKey is XDKFRNBULUJTBB-HNNXBMFYSA-M. The full InChI is InChI=1S/C21H20N4O4S4/c1-2-29-20(26)17-12-32-21(24-17)23-15(10-13-5-7-14(8-6-13)25-33(27)28)16-11-31-19(22-16)18-4-3-9-30-18/h3-9,11-12,15,25H,2,10H2,1H3,(H,23,24)(H,27,28)/p-1/t15-/m0/s1.

What are the key properties of 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole?

4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole has a molecular weight of 519.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S)-1-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)amino]-2-[4-(sulfinatoamino)phenyl]ethyl]-2-thiophen-2-yl-1,3-thiazole is sourced from PubChem (CID 154970856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).