N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

C25H21N5O5S2 — CID 137066790

About N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 137066790) has the molecular formula C25H21N5O5S2 and a molecular weight of 535.61 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 137066790
• Molecular Formula: C25H21N5O5S2
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.10
• IUPAC Name: N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H21N5O5S2/c31-21-14-16(6-7-17(21)24-27-18-3-1-2-4-22(18)37-24)26-25(36)28-23(32)15-5-8-19(20(13-15)30(33)34)29-9-11-35-12-10-29/h1-8,13-14,31H,9-12H2,(H2,26,28,32,36)
• InChIKey: BPACQHPZASCPAQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 129.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 137066790) is N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(NC(=S)Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The InChIKey is BPACQHPZASCPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O5S2/c31-21-14-16(6-7-17(21)24-27-18-3-1-2-4-22(18)37-24)26-25(36)28-23(32)15-5-8-19(20(13-15)30(33)34)29-9-11-35-12-10-29/h1-8,13-14,31H,9-12H2,(H2,26,28,32,36).

What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 535.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 137066790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).