N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide

C28H29N3O6S2 — CID 134479203

About N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide (PubChem CID 134479203) has the molecular formula C28H29N3O6S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide
• PubChem CID: 134479203
• Molecular Formula: C28H29N3O6S2
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.15
• IUPAC Name: N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide
• SMILES: C=NCc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2cccc(S(=O)(=O)C(C)C)c2)cc1
• InChI: InChI=1S/C28H29N3O6S2/c1-17(2)39(33,34)21-8-6-7-19(13-21)26(37-20-11-9-18(10-12-20)16-29-3)27(32)31-28-30-22-14-23(35-4)24(36-5)15-25(22)38-28/h6-15,17,26H,3,16H2,1-2,4-5H3,(H,30,31,32)
• InChIKey: YXTGZPQTNDFOFV-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 116.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide?

The IUPAC name of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide (CID 134479203) is N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide.

What is the SMILES notation for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide?

The canonical SMILES for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide is C=NCc1ccc(OC(C(=O)Nc2nc3cc(OC)c(OC)cc3s2)c2cccc(S(=O)(=O)C(C)C)c2)cc1.

What is the InChIKey of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide?

The InChIKey is YXTGZPQTNDFOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6S2/c1-17(2)39(33,34)21-8-6-7-19(13-21)26(37-20-11-9-18(10-12-20)16-29-3)27(32)31-28-30-22-14-23(35-4)24(36-5)15-25(22)38-28/h6-15,17,26H,3,16H2,1-2,4-5H3,(H,30,31,32).

What are the key properties of N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide?

N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide has a molecular weight of 567.69 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-[4-[(methylideneamino)methyl]phenoxy]-2-(3-propan-2-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 134479203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).