N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

C24H26N4O5S2 — CID 4969245

About N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 4969245) has the molecular formula C24H26N4O5S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
• PubChem CID: 4969245
• Molecular Formula: C24H26N4O5S2
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.13
• IUPAC Name: N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
• SMILES: CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CC2CCCO2)c1
• InChI: InChI=1S/C24H26N4O5S2/c1-27(2)35(30,31)19-7-3-5-17(12-19)25-24-28(13-18-6-4-10-32-18)21(15-34-24)16-8-9-22-20(11-16)26-23(29)14-33-22/h3,5,7-9,11-12,15,18H,4,6,10,13-14H2,1-2H3,(H,26,29)/b25-24-
• InChIKey: LMEUCXRVNCWPIJ-IZHYLOQSSA-N
• XLogP: 3.21
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?

The IUPAC name of N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 4969245) is N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

What is the SMILES notation for N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?

The canonical SMILES for N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2CC2CCCO2)c1.

What is the InChIKey of N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?

The InChIKey is LMEUCXRVNCWPIJ-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H26N4O5S2/c1-27(2)35(30,31)19-7-3-5-17(12-19)25-24-28(13-18-6-4-10-32-18)21(15-34-24)16-8-9-22-20(11-16)26-23(29)14-33-22/h3,5,7-9,11-12,15,18H,4,6,10,13-14H2,1-2H3,(H,26,29)/b25-24-.

What are the key properties of N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?

N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 4969245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).