N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

C22H18N4O4S3 — CID 16550213

About N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide

N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (PubChem CID 16550213) has the molecular formula C22H18N4O4S3 and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
• PubChem CID: 16550213
• Molecular Formula: C22H18N4O4S3
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.05
• IUPAC Name: N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide
• SMILES: O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
• InChI: InChI=1S/C22H18N4O4S3/c27-21(15-13-14(26(28)29)5-6-16(15)25-7-9-30-10-8-25)24-22-23-19(17-3-1-11-31-17)20(33-22)18-4-2-12-32-18/h1-6,11-13H,7-10H2,(H,23,24,27)
• InChIKey: CVOLCNZFBGYZRF-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?

The IUPAC name of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide (CID 16550213) is N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide.

What is the SMILES notation for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?

The canonical SMILES for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is O=C(Nc1nc(-c2cccs2)c(-c2cccs2)s1)c1cc([N+](=O)[O-])ccc1N1CCOCC1.

What is the InChIKey of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?

The InChIKey is CVOLCNZFBGYZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4S3/c27-21(15-13-14(26(28)29)5-6-16(15)25-7-9-30-10-8-25)24-22-23-19(17-3-1-11-31-17)20(33-22)18-4-2-12-32-18/h1-6,11-13H,7-10H2,(H,23,24,27).

What are the key properties of N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide?

N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide has a molecular weight of 498.61 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dithiophen-2-yl-1,3-thiazol-2-yl)-2-morpholin-4-yl-5-nitrobenzamide is sourced from PubChem (CID 16550213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).