N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

C27H29N5O4S2 — CID 1402717

About N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide

N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (PubChem CID 1402717) has the molecular formula C27H29N5O4S2 and a molecular weight of 551.69 g/mol. Its IUPAC name is N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• PubChem CID: 1402717
• Molecular Formula: C27H29N5O4S2
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.17
• IUPAC Name: N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide
• SMILES: CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c1
• InChI: InChI=1S/C27H29N5O4S2/c1-3-31(4-2)38(34,35)23-12-8-9-20(17-23)25-21(19-32(29-25)22-10-6-5-7-11-22)18-24-26(33)28-27(37-24)30-13-15-36-16-14-30/h5-12,17-19H,3-4,13-16H2,1-2H3/b24-18-
• InChIKey: WKCVICSWWUAUAE-MOHJPFBDSA-N
• XLogP: 3.87
• TPSA: 97.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The IUPAC name of N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide (CID 1402717) is N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide.

What is the SMILES notation for N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The canonical SMILES for N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(N3CCOCC3)=NC2=O)c1.

What is the InChIKey of N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

The InChIKey is WKCVICSWWUAUAE-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H29N5O4S2/c1-3-31(4-2)38(34,35)23-12-8-9-20(17-23)25-21(19-32(29-25)22-10-6-5-7-11-22)18-24-26(33)28-27(37-24)30-13-15-36-16-14-30/h5-12,17-19H,3-4,13-16H2,1-2H3/b24-18-.

What are the key properties of N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide?

N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 551.69 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[4-[(Z)-(2-morpholin-4-yl-4-oxo-1,3-thiazol-5-ylidene)methyl]-1-phenylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 1402717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).