2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C19H18N6O4S2 — CID 5017044

About 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 5017044) has the molecular formula C19H18N6O4S2 and a molecular weight of 458.53 g/mol. Its IUPAC name is 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 5017044
• Molecular Formula: C19H18N6O4S2
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.08
• IUPAC Name: 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3ccc(OC)cc3s2)c1
• InChI: InChI=1S/C19H18N6O4S2/c1-27-12-4-5-15-16(9-12)31-18(20-15)21-17(26)10-30-19-22-23-24-25(19)11-6-13(28-2)8-14(7-11)29-3/h4-9H,10H2,1-3H3,(H,20,21,26)
• InChIKey: SXLGTFVDDDVYSS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 113.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 5017044) is 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3ccc(OC)cc3s2)c1.

What is the InChIKey of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is SXLGTFVDDDVYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O4S2/c1-27-12-4-5-15-16(9-12)31-18(20-15)21-17(26)10-30-19-22-23-24-25(19)11-6-13(28-2)8-14(7-11)29-3/h4-9H,10H2,1-3H3,(H,20,21,26).

What are the key properties of 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?

2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 458.53 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 5017044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).