N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

C22H25N5O4S3 — CID 2408540

About N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 2408540) has the molecular formula C22H25N5O4S3 and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

• Compound Name: N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
• PubChem CID: 2408540
• Molecular Formula: C22H25N5O4S3
• Molecular Weight: 519.67 g/mol
• Exact Mass: 519.11
• IUPAC Name: N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
• SMILES: Cn1c(=NNC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21
• InChI: InChI=1S/C22H25N5O4S3/c1-26-18-4-2-3-5-19(18)33-22(26)25-24-21(32)23-20(28)11-8-16-6-9-17(10-7-16)34(29,30)27-12-14-31-15-13-27/h2-7,9-10H,8,11-15H2,1H3,(H2,23,24,28,32)
• InChIKey: VRDHGLKHQQICCG-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 105.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.67
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?

The IUPAC name of N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 2408540) is N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.

What is the SMILES notation for N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?

The canonical SMILES for N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is Cn1c(=NNC(=S)NC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2ccccc21.

What is the InChIKey of N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?

The InChIKey is VRDHGLKHQQICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S3/c1-26-18-4-2-3-5-19(18)33-22(26)25-24-21(32)23-20(28)11-8-16-6-9-17(10-7-16)34(29,30)27-12-14-31-15-13-27/h2-7,9-10H,8,11-15H2,1H3,(H2,23,24,28,32).

What are the key properties of N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?

N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 519.67 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 2408540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).