2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H18N2O5S — CID 80519639

IUPAC2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1noc(C)c1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H18N2O5S/c1-8-11(9(2)19-13-8)6-14-3-4-20(17,18)7-10(14)5-12(15)16/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyONDJHGXDRWPRSB-UHFFFAOYSA-N
MW302.35 g/mol
LogP0.37
Rot. Bonds4

About 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80519639) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80519639
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1noc(C)c1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H18N2O5S/c1-8-11(9(2)19-13-8)6-14-3-4-20(17,18)7-10(14)5-12(15)16/h10H,3-7H2,1-2H3,(H,15,16)
InChIKeyONDJHGXDRWPRSB-UHFFFAOYSA-N
XLogP0.37
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519616
2-[(4aR,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133116192
2-[4-(furan-2-ylmethyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519596
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-(4-but-2-ynyl-1,1-dioxo-1,4-thiazinan-3-yl)acetic acid
CID 80519473
(4aS,7aR)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70706114
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[(3R)-1,1-dioxothiolan-3-yl]methanamine
CID 93420640
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 96558318
2-[4-(6-ethyl-2-methylpyrimidin-4-yl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516881
2-[4-(4-methoxybutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113437010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80519639) is 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1noc(C)c1CN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is ONDJHGXDRWPRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-8-11(9(2)19-13-8)6-14-3-4-20(17,18)7-10(14)5-12(15)16/h10H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 302.35 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80519639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).