N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C22H15N5O2S3 — CID 17274677

About N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17274677) has the molecular formula C22H15N5O2S3 and a molecular weight of 477.60 g/mol. Its IUPAC name is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
• PubChem CID: 17274677
• Molecular Formula: C22H15N5O2S3
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.04
• IUPAC Name: N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
• SMILES: COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1
• InChI: InChI=1S/C22H15N5O2S3/c1-29-18-9-7-13(21-23-15-4-2-3-5-19(15)31-21)11-17(18)24-22(30)25-20(28)12-6-8-14-16(10-12)27-32-26-14/h2-11H,1H3,(H2,24,25,28,30)
• InChIKey: JVDTYBHUHVZVHI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 89.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

The IUPAC name of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17274677) is N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

What is the SMILES notation for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

The canonical SMILES for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is COc1ccc(-c2nc3ccccc3s2)cc1NC(=S)NC(=O)c1ccc2nsnc2c1.

What is the InChIKey of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

The InChIKey is JVDTYBHUHVZVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O2S3/c1-29-18-9-7-13(21-23-15-4-2-3-5-19(15)31-21)11-17(18)24-22(30)25-20(28)12-6-8-14-16(10-12)27-32-26-14/h2-11H,1H3,(H2,24,25,28,30).

What are the key properties of N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?

N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 477.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17274677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).