2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H17N3O5S — CID 80517292

IUPAC2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1cc(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)n(C)n1
InChIInChI=1S/C12H17N3O5S/c1-8-5-10(14(2)13-8)12(18)15-3-4-21(19,20)7-9(15)6-11(16)17/h5,9H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyLTICFVSNHVMMSN-UHFFFAOYSA-N
MW315.35 g/mol
LogP-0.56
Rot. Bonds3

About 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80517292) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80517292
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1cc(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)n(C)n1
InChIInChI=1S/C12H17N3O5S/c1-8-5-10(14(2)13-8)12(18)15-3-4-21(19,20)7-9(15)6-11(16)17/h5,9H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyLTICFVSNHVMMSN-UHFFFAOYSA-N
XLogP-0.56
TPSA109.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1,1-dioxo-4-(pyridazine-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 104669846
2-[4-(5-hydroxypyridine-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517291
2-[4-(5-chlorofuran-2-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518485
2-[4-(4-fluorobenzoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80517167
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[1,1-dioxo-4-(thiadiazole-4-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80518587
2-[1,1-dioxo-4-(6-oxo-1H-pyridine-3-carbonyl)-1,4-thiazinan-3-yl]acetic acid
CID 80516777
2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
(2,5-dimethylpyrazol-3-yl)-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]methanone
CID 56797413
(2,5-dimethylpyrazol-3-yl)-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 95578555
(2,5-dimethylpyrazol-3-yl)-[(2R)-2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 95578829
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80517292) is 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1cc(C(=O)N2CCS(=O)(=O)CC2CC(=O)O)n(C)n1.
What is the InChIKey of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is LTICFVSNHVMMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-5-10(14(2)13-8)12(18)15-3-4-21(19,20)7-9(15)6-11(16)17/h5,9H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 315.35 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylpyrazole-3-carbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80517292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).