(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C28H17Cl2N3OS — CID 6173447

About (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 6173447) has the molecular formula C28H17Cl2N3OS and a molecular weight of 514.44 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 6173447
• Molecular Formula: C28H17Cl2N3OS
• Molecular Weight: 514.44 g/mol
• Exact Mass: 513.05
• IUPAC Name: (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: N#C/C(=C\c1c2ccccc2cc2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C28H17Cl2N3OS/c29-21-10-9-19(26(30)14-21)12-22-16-32-28(35-22)33-27(34)20(15-31)13-25-23-7-3-1-5-17(23)11-18-6-2-4-8-24(18)25/h1-11,13-14,16H,12H2,(H,32,33,34)/b20-13+
• InChIKey: ZEPKWSWZMFJSQT-DEDYPNTBSA-N
• XLogP: 7.89
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 6173447) is (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is N#C/C(=C\c1c2ccccc2cc2ccccc12)C(=O)Nc1ncc(Cc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is ZEPKWSWZMFJSQT-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H17Cl2N3OS/c29-21-10-9-19(26(30)14-21)12-22-16-32-28(35-22)33-27(34)20(15-31)13-25-23-7-3-1-5-17(23)11-18-6-2-4-8-24(18)25/h1-11,13-14,16H,12H2,(H,32,33,34)/b20-13+.

What are the key properties of (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide?

(E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 514.44 g/mol, XLogP of 7.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-anthracen-9-yl-2-cyano-N-[5-[(2,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 6173447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).