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

C26H23N5O4S2 — CID 17314780

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

N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 17314780) has the molecular formula C26H23N5O4S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• PubChem CID: 17314780
• Molecular Formula: C26H23N5O4S2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
• SMILES: Cc1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1
• InChI: InChI=1S/C26H23N5O4S2/c1-16-18(25-27-20-6-2-3-8-23(20)37-25)5-4-7-19(16)28-26(36)29-24(32)17-9-10-21(22(15-17)31(33)34)30-11-13-35-14-12-30/h2-10,15H,11-14H2,1H3,(H2,28,29,32,36)
• InChIKey: ZCEHFRODUILEPS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 109.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide?

The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 17314780) is N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide.

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

The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is Cc1c(NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cccc1-c1nc2ccccc2s1.

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

The InChIKey is ZCEHFRODUILEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O4S2/c1-16-18(25-27-20-6-2-3-8-23(20)37-25)5-4-7-19(16)28-26(36)29-24(32)17-9-10-21(22(15-17)31(33)34)30-11-13-35-14-12-30/h2-10,15H,11-14H2,1H3,(H2,28,29,32,36).

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

N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 533.64 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 17314780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).