2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H19N3O4S — CID 83094714

IUPAC2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1nn(C)cc1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-9-10(6-14(2)13-9)7-15-3-4-20(18,19)8-11(15)5-12(16)17/h6,11H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyFXZGCBBZOPPUAO-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.20
Rot. Bonds4

About 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 83094714) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID83094714
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1nn(C)cc1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-9-10(6-14(2)13-9)7-15-3-4-20(18,19)8-11(15)5-12(16)17/h6,11H,3-5,7-8H2,1-2H3,(H,16,17)
InChIKeyFXZGCBBZOPPUAO-UHFFFAOYSA-N
XLogP-0.20
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 83094714) is 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1nn(C)cc1CN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is FXZGCBBZOPPUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9-10(6-14(2)13-9)7-15-3-4-20(18,19)8-11(15)5-12(16)17/h6,11H,3-5,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 83094714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).