4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

C21H17ClN6O5S2 — CID 3113283

About 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide

4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (PubChem CID 3113283) has the molecular formula C21H17ClN6O5S2 and a molecular weight of 532.99 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• PubChem CID: 3113283
• Molecular Formula: C21H17ClN6O5S2
• Molecular Weight: 532.99 g/mol
• Exact Mass: 532.04
• IUPAC Name: 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
• SMILES: CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)s1
• InChI: InChI=1S/C21H17ClN6O5S2/c1-2-17-25-26-20(34-17)27-35(32,33)15-9-5-13(6-10-15)23-11-16-18(29)24-21(31)28(19(16)30)14-7-3-12(22)4-8-14/h3-11,30H,2H2,1H3,(H,26,27)(H,24,29,31)/b23-11+
• InChIKey: VYUDNOYTSCLJQL-FOKLQQMPSA-N
• XLogP: 2.85
• TPSA: 159.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.99
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The IUPAC name of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide (CID 3113283) is 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide.

What is the SMILES notation for 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The canonical SMILES for 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(O)n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)cc2)s1.

What is the InChIKey of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

The InChIKey is VYUDNOYTSCLJQL-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17ClN6O5S2/c1-2-17-25-26-20(34-17)27-35(32,33)15-9-5-13(6-10-15)23-11-16-18(29)24-21(31)28(19(16)30)14-7-3-12(22)4-8-14/h3-11,30H,2H2,1H3,(H,26,27)(H,24,29,31)/b23-11+.

What are the key properties of 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide?

4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide has a molecular weight of 532.99 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 3113283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).