2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H19N3O4S — CID 106759004

IUPAC2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC(c1ccnn1C)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-9(11-3-4-13-14(11)2)15-5-6-20(18,19)8-10(15)7-12(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyDPKFJNBRRVWZPI-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.05
Rot. Bonds4

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

2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 106759004) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID106759004
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCC(c1ccnn1C)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H19N3O4S/c1-9(11-3-4-13-14(11)2)15-5-6-20(18,19)8-10(15)7-12(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17)
InChIKeyDPKFJNBRRVWZPI-UHFFFAOYSA-N
XLogP0.05
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 ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-[1-(5-methylfuran-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520299
2-[4-[1-(3-methylthiophen-2-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520300
2-[1,1-dioxo-4-(2-pyridin-4-ylethyl)-1,4-thiazinan-3-yl]acetic acid
CID 80519546
2-[4-(5-methylheptan-3-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520528
2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519616
2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517292
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516405
2-[4-(3-amino-2-methyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519466
2-[1,1-dioxo-4-(6-propan-2-ylpyrimidin-4-yl)-1,4-thiazinan-3-yl]acetic acid
CID 80515256
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 106759004) is 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CC(c1ccnn1C)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is DPKFJNBRRVWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-9(11-3-4-13-14(11)2)15-5-6-20(18,19)8-10(15)7-12(16)17/h3-4,9-10H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 301.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 106759004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).