2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

C29H25F3N2O7S — CID 72664901

About 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide

2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 72664901) has the molecular formula C29H25F3N2O7S and a molecular weight of 602.59 g/mol. Its IUPAC name is 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 72664901
• Molecular Formula: C29H25F3N2O7S
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.13
• IUPAC Name: 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc(C(F)(F)F)ccc2s1
• InChI: InChI=1S/C29H25F3N2O7S/c1-37-21-9-6-16(5-8-20(35)17-12-23(38-2)27(40-4)24(13-17)39-3)11-22(21)41-15-26(36)34-28-33-19-14-18(29(30,31)32)7-10-25(19)42-28/h5-14H,15H2,1-4H3,(H,33,34,36)
• InChIKey: BPUYESOMOTUSJT-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 105.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide (CID 72664901) is 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is COc1ccc(C=CC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OCC(=O)Nc1nc2cc(C(F)(F)F)ccc2s1.

What is the InChIKey of 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is BPUYESOMOTUSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O7S/c1-37-21-9-6-16(5-8-20(35)17-12-23(38-2)27(40-4)24(13-17)39-3)11-22(21)41-15-26(36)34-28-33-19-14-18(29(30,31)32)7-10-25(19)42-28/h5-14H,15H2,1-4H3,(H,33,34,36).

What are the key properties of 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide?

2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 602.59 g/mol, XLogP of 6.26, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-5-[3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]phenoxy]-N-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 72664901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).