4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid

C11H14ClNO5S — CID 146453764

IUPAC4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=C(Cl)S2(=O)=O)CC1
InChIInChI=1S/C11H14ClNO5S/c12-9-5-10(14)13(19(9,17)18)6-7-1-3-8(4-2-7)11(15)16/h5,7-8H,1-4,6H2,(H,15,16)
InChIKeyRXRGFUGQWQCRRN-UHFFFAOYSA-N
MW307.76 g/mol
LogP1.13
Rot. Bonds3

About 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid

4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 146453764) has the molecular formula C11H14ClNO5S and a molecular weight of 307.76 g/mol. Its IUPAC name is 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID146453764
Molecular FormulaC11H14ClNO5S
Molecular Weight307.76 g/mol
Exact Mass307.03
IUPAC Name4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(CN2C(=O)C=C(Cl)S2(=O)=O)CC1
InChIInChI=1S/C11H14ClNO5S/c12-9-5-10(14)13(19(9,17)18)6-7-1-3-8(4-2-7)11(15)16/h5,7-8H,1-4,6H2,(H,15,16)
InChIKeyRXRGFUGQWQCRRN-UHFFFAOYSA-N
XLogP1.13
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 146453764) is 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(CN2C(=O)C=C(Cl)S2(=O)=O)CC1.
What is the InChIKey of 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is RXRGFUGQWQCRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO5S/c12-9-5-10(14)13(19(9,17)18)6-7-1-3-8(4-2-7)11(15)16/h5,7-8H,1-4,6H2,(H,15,16).
What are the key properties of 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid?
4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 307.76 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1,1,3-trioxo-1,2-thiazol-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146453764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).