3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

C26H19Cl2N3O5S — CID 4189473

About 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 4189473) has the molecular formula C26H19Cl2N3O5S and a molecular weight of 556.43 g/mol. Its IUPAC name is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 4189473
• Molecular Formula: C26H19Cl2N3O5S
• Molecular Weight: 556.43 g/mol
• Exact Mass: 555.04
• IUPAC Name: 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C26H19Cl2N3O5S/c1-35-24-13-16(5-11-23(24)36-14-19-20(27)3-2-4-21(19)28)6-12-25(32)30-26-29-22(15-37-26)17-7-9-18(10-8-17)31(33)34/h2-13,15H,14H2,1H3,(H,29,30,32)
• InChIKey: CBMWHMSBXBIQPC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 103.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.43
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 4189473) is 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1cc(C=CC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1OCc1c(Cl)cccc1Cl.

What is the InChIKey of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is CBMWHMSBXBIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O5S/c1-35-24-13-16(5-11-23(24)36-14-19-20(27)3-2-4-21(19)28)6-12-25(32)30-26-29-22(15-37-26)17-7-9-18(10-8-17)31(33)34/h2-13,15H,14H2,1H3,(H,29,30,32).

What are the key properties of 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide?

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 556.43 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 4189473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).