(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

C29H20Cl2N4O3S — CID 2128053

About (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide

(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 2128053) has the molecular formula C29H20Cl2N4O3S and a molecular weight of 575.48 g/mol. Its IUPAC name is (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
• PubChem CID: 2128053
• Molecular Formula: C29H20Cl2N4O3S
• Molecular Weight: 575.48 g/mol
• Exact Mass: 574.06
• IUPAC Name: (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)Nc1nc(-c2cc(Cl)ccc2Cl)cs1
• InChI: InChI=1S/C29H20Cl2N4O3S/c30-20-8-9-23(31)22(15-20)24-17-39-29(32-24)33-27(36)11-7-19-16-35(21-4-2-1-3-5-21)34-28(19)18-6-10-25-26(14-18)38-13-12-37-25/h1-11,14-17H,12-13H2,(H,32,33,36)/b11-7+
• InChIKey: GJNLNYOLJOAGRK-YRNVUSSQSA-N
• XLogP: 7.39
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.48
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The IUPAC name of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 2128053) is (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide.

What is the SMILES notation for (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The canonical SMILES for (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)Nc1nc(-c2cc(Cl)ccc2Cl)cs1.

What is the InChIKey of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?

The InChIKey is GJNLNYOLJOAGRK-YRNVUSSQSA-N. The full InChI is InChI=1S/C29H20Cl2N4O3S/c30-20-8-9-23(31)22(15-20)24-17-39-29(32-24)33-27(36)11-7-19-16-35(21-4-2-1-3-5-21)34-28(19)18-6-10-25-26(14-18)38-13-12-37-25/h1-11,14-17H,12-13H2,(H,32,33,36)/b11-7+.

What are the key properties of (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide?

(E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 575.48 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 2128053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).