N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

C16H20ClN5O4S — CID 110214144

About N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide

N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (PubChem CID 110214144) has the molecular formula C16H20ClN5O4S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• PubChem CID: 110214144
• Molecular Formula: C16H20ClN5O4S
• Molecular Weight: 413.89 g/mol
• Exact Mass: 413.09
• IUPAC Name: N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
• SMILES: Cc1c(C2CC(C(=O)Nc3cc(Cl)ccc3O)N(C)S(=O)(=O)N2)cnn1C
• InChI: InChI=1S/C16H20ClN5O4S/c1-9-11(8-18-21(9)2)12-7-14(22(3)27(25,26)20-12)16(24)19-13-6-10(17)4-5-15(13)23/h4-6,8,12,14,20,23H,7H2,1-3H3,(H,19,24)
• InChIKey: QZQQLUSQGDISIK-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 116.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.89
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide (CID 110214144) is N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide.

What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is Cc1c(C2CC(C(=O)Nc3cc(Cl)ccc3O)N(C)S(=O)(=O)N2)cnn1C.

What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

The InChIKey is QZQQLUSQGDISIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O4S/c1-9-11(8-18-21(9)2)12-7-14(22(3)27(25,26)20-12)16(24)19-13-6-10(17)4-5-15(13)23/h4-6,8,12,14,20,23H,7H2,1-3H3,(H,19,24).

What are the key properties of N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide?

N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-hydroxyphenyl)-5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide is sourced from PubChem (CID 110214144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).