2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid

C10H15N3O4S — CID 116814510

IUPAC2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(C(=O)O)N2CCCCS2(=O)=O)cn1
InChIInChI=1S/C10H15N3O4S/c1-12-7-8(6-11-12)9(10(14)15)13-4-2-3-5-18(13,16)17/h6-7,9H,2-5H2,1H3,(H,14,15)
InChIKeyGRIZHRGLPNERED-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.03
Rot. Bonds3

About 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid

2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 116814510) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID116814510
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Name2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCn1cc(C(C(=O)O)N2CCCCS2(=O)=O)cn1
InChIInChI=1S/C10H15N3O4S/c1-12-7-8(6-11-12)9(10(14)15)13-4-2-3-5-18(13,16)17/h6-7,9H,2-5H2,1H3,(H,14,15)
InChIKeyGRIZHRGLPNERED-UHFFFAOYSA-N
XLogP-0.03
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-phenylacetic acid
CID 24688909
2-(1-methylpyrazol-4-yl)-2-(2-oxoimidazolidin-1-yl)acetic acid
CID 115288840
2-(1-methylpyrazol-4-yl)-2-(piperidine-1-carbonylamino)acetic acid
CID 113279547
2-(1-methylpyrazol-4-yl)-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)acetic acid
CID 115289423
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293
2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 62224276
2-(1-methylpyrazol-4-yl)pentanoic acid
CID 83042529
2-[(4-methyl-1,4-diazepane-1-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289027
(1S)-1-(1-methylpyrazol-4-yl)prop-2-yn-1-ol
CID 130563311
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(1-methylpyrazol-4-yl)ethanamine
CID 113280017
(1-methylcyclohexyl)-(1-methylpyrazol-4-yl)methanol
CID 106830809
2-(azepan-1-yl)-2-methyl-1-(1-methylpyrazol-4-yl)propan-1-ol
CID 79051966

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid (CID 116814510) is 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid is Cn1cc(C(C(=O)O)N2CCCCS2(=O)=O)cn1.
What is the InChIKey of 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is GRIZHRGLPNERED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-12-7-8(6-11-12)9(10(14)15)13-4-2-3-5-18(13,16)17/h6-7,9H,2-5H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 273.31 g/mol, XLogP of -0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiazinan-2-yl)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 116814510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).