5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H19N3O4S — CID 14803450

IUPAC5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCSC(Nc1ccnn1Cc1ccccc1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H19N3O4S/c1-18(2)24-16(22)14(17(23)25-18)15(26-3)20-13-9-10-19-21(13)11-12-7-5-4-6-8-12/h4-10,20H,11H2,1-3H3
InChIKeyJBPPGNDWFFVVNA-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.75
Rot. Bonds5

About 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 14803450) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID14803450
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCSC(Nc1ccnn1Cc1ccccc1)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H19N3O4S/c1-18(2)24-16(22)14(17(23)25-18)15(26-3)20-13-9-10-19-21(13)11-12-7-5-4-6-8-12/h4-10,20H,11H2,1-3H3
InChIKeyJBPPGNDWFFVVNA-UHFFFAOYSA-N
XLogP2.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 14803450) is 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CSC(Nc1ccnn1Cc1ccccc1)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is JBPPGNDWFFVVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-18(2)24-16(22)14(17(23)25-18)15(26-3)20-13-9-10-19-21(13)11-12-7-5-4-6-8-12/h4-10,20H,11H2,1-3H3.
What are the key properties of 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 373.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-benzylpyrazol-3-yl)amino]-methylsulfanylmethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 14803450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).