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

C16H23NO5S — CID 68843013

IUPAC2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1ccc(CC(=O)O)cc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO5S/c1-12(2)22-15-4-3-13(10-16(18)19)9-14(15)11-17-5-7-23(20,21)8-6-17/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyZRSSUMBEENBSBR-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.33
Rot. Bonds6

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

2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid (PubChem CID 68843013) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid
PubChem CID68843013
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid
SMILESCC(C)Oc1ccc(CC(=O)O)cc1CN1CCS(=O)(=O)CC1
InChIInChI=1S/C16H23NO5S/c1-12(2)22-15-4-3-13(10-16(18)19)9-14(15)11-17-5-7-23(20,21)8-6-17/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyZRSSUMBEENBSBR-UHFFFAOYSA-N
XLogP1.33
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid with MolForge

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Related Compounds

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 43581655
1-[(5-nitro-2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904322
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339019
N-[[3-bromo-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]methyl]propan-2-amine
CID 102769808
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
methyl 2-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 115462600
(3R)-3-[4-[(2-propan-2-yloxyphenyl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
CID 97085497
2-[3-bromo-4-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 117480206
2-[2-(difluoromethoxy)-5-(2-oxopropyl)phenyl]acetic acid
CID 118809070

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid (CID 68843013) is 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid is CC(C)Oc1ccc(CC(=O)O)cc1CN1CCS(=O)(=O)CC1.
What is the InChIKey of 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid?
The InChIKey is ZRSSUMBEENBSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12(2)22-15-4-3-13(10-16(18)19)9-14(15)11-17-5-7-23(20,21)8-6-17/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid?
2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid has a molecular weight of 341.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid is sourced from PubChem (CID 68843013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).