N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

C24H19N7O4S3 — CID 5038188

About N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide

N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (PubChem CID 5038188) has the molecular formula C24H19N7O4S3 and a molecular weight of 565.66 g/mol. Its IUPAC name is N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

• Compound Name: N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• PubChem CID: 5038188
• Molecular Formula: C24H19N7O4S3
• Molecular Weight: 565.66 g/mol
• Exact Mass: 565.07
• IUPAC Name: N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
• SMILES: COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1
• InChI: InChI=1S/C24H19N7O4S3/c1-35-20-10-8-18(31(33)34)11-15(20)13-37-24-26-19-9-7-16(12-21(19)38-24)25-22(32)14-36-23-27-28-29-30(23)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,25,32)
• InChIKey: HXWXJEZTZKJUCW-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 137.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	565.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The IUPAC name of N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide (CID 5038188) is N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide.

What is the SMILES notation for N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The canonical SMILES for N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is COc1ccc([N+](=O)[O-])cc1CSc1nc2ccc(NC(=O)CSc3nnnn3-c3ccccc3)cc2s1.

What is the InChIKey of N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

The InChIKey is HXWXJEZTZKJUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7O4S3/c1-35-20-10-8-18(31(33)34)11-15(20)13-37-24-26-19-9-7-16(12-21(19)38-24)25-22(32)14-36-23-27-28-29-30(23)17-5-3-2-4-6-17/h2-12H,13-14H2,1H3,(H,25,32).

What are the key properties of N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide?

N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 565.66 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 5038188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).