(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

C24H21Cl2N3OS — CID 2328067

About (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 2328067) has the molecular formula C24H21Cl2N3OS and a molecular weight of 470.43 g/mol. Its IUPAC name is (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 2328067
• Molecular Formula: C24H21Cl2N3OS
• Molecular Weight: 470.43 g/mol
• Exact Mass: 469.08
• IUPAC Name: (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: CC(C)(C)c1ccc(/C=C(/C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1
• InChI: InChI=1S/C24H21Cl2N3OS/c1-24(2,3)18-6-4-15(5-7-18)10-17(13-27)22(30)29-23-28-14-20(31-23)12-16-11-19(25)8-9-21(16)26/h4-11,14H,12H2,1-3H3,(H,28,29,30)/b17-10-
• InChIKey: TULVSRGEWHERKR-YVLHZVERSA-N
• XLogP: 6.88
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.43
LogP ≤ 5	6.88
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'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 2328067) is (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide.

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

The canonical SMILES for (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is CC(C)(C)c1ccc(/C=C(/C#N)C(=O)Nc2ncc(Cc3cc(Cl)ccc3Cl)s2)cc1.

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

The InChIKey is TULVSRGEWHERKR-YVLHZVERSA-N. The full InChI is InChI=1S/C24H21Cl2N3OS/c1-24(2,3)18-6-4-15(5-7-18)10-17(13-27)22(30)29-23-28-14-20(31-23)12-16-11-19(25)8-9-21(16)26/h4-11,14H,12H2,1-3H3,(H,28,29,30)/b17-10-.

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

(Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 470.43 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-tert-butylphenyl)-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 2328067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).