4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid

C11H11NO4S — CID 82377246

IUPAC4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid
SMILESCC(=O)N1CC2(CC2)Sc2cc(C(=O)O)oc21
InChIInChI=1S/C11H11NO4S/c1-6(13)12-5-11(2-3-11)17-8-4-7(10(14)15)16-9(8)12/h4H,2-3,5H2,1H3,(H,14,15)
InChIKeyPECFKBMTNGGZRX-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.97
Rot. Bonds1

About 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid

4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid (PubChem CID 82377246) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid.

Molecular Properties

Compound Name4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid
PubChem CID82377246
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid
SMILESCC(=O)N1CC2(CC2)Sc2cc(C(=O)O)oc21
InChIInChI=1S/C11H11NO4S/c1-6(13)12-5-11(2-3-11)17-8-4-7(10(14)15)16-9(8)12/h4H,2-3,5H2,1H3,(H,14,15)
InChIKeyPECFKBMTNGGZRX-UHFFFAOYSA-N
XLogP1.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-4-methyl-2,3-dihydrofuro[3,2-b][1,4]thiazine-6-carboxylic acid
CID 82377167
2,2-dimethyl-3-oxo-4H-furo[3,2-b][1,4]thiazine-6-carboxylic acid
CID 82376797
1-acetyl-3-propan-2-yl-2,3-dihydrofuro[2,3-b][1,4]oxazine-6-carboxylic acid
CID 82376964
6-methylspiro[3,4-dihydropyrrolo[3,4-b][1,4]thiazine-2,1'-cyclopropane]-5-carboxylic acid
CID 82377721
lithium;hydride;6-methyl-5,7-dihydro-4H-furo[2,3-c]pyridine-2-carboxylic acid
CID 173173809
5-[(1-methylcyclohexyl)amino]furan-2-carboxylic acid
CID 62206034
5-methyl-4-sulfanylfuran-2-carboxylic acid
CID 89383113
1-acetyl-3,3-dimethylpyrrolidin-2-one
CID 175236752
5-(3-hydroxy-1-methylpyrrolidin-3-yl)furan-2-carboxylic acid
CID 106945846
4,6-dihydrothieno[3,4-b]furan-2-carboxylic acid
CID 84765754
4-chloro-5-methylfuran-2-carboxylic acid
CID 81446002
5-(3-hydroxy-5-methylthiolan-3-yl)furan-2-carboxylic acid
CID 106946211

Frequently Asked Questions

What is the IUPAC name of 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid?
The IUPAC name of 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid (CID 82377246) is 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid.
What is the SMILES notation for 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid?
The canonical SMILES for 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid is CC(=O)N1CC2(CC2)Sc2cc(C(=O)O)oc21.
What is the InChIKey of 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid?
The InChIKey is PECFKBMTNGGZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-6(13)12-5-11(2-3-11)17-8-4-7(10(14)15)16-9(8)12/h4H,2-3,5H2,1H3,(H,14,15).
What are the key properties of 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid?
4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid has a molecular weight of 253.28 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylspiro[3H-furo[3,2-b][1,4]thiazine-2,1'-cyclopropane]-6-carboxylic acid is sourced from PubChem (CID 82377246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).