3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid

C17H18N2O8S — CID 165105911

IUPAC3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
SMILESCc1cnc(NC(=O)c2ccccc2OC2OC(C(=O)O)C(O)C(O)C2O)s1
InChIInChI=1S/C17H18N2O8S/c1-7-6-18-17(28-7)19-14(23)8-4-2-3-5-9(8)26-16-12(22)10(20)11(21)13(27-16)15(24)25/h2-6,10-13,16,20-22H,1H3,(H,24,25)(H,18,19,23)
InChIKeyOUUQMBKNRYJOMK-UHFFFAOYSA-N
MW410.40 g/mol
LogP-0.03
Rot. Bonds5

About 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 165105911) has the molecular formula C17H18N2O8S and a molecular weight of 410.40 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
PubChem CID165105911
Molecular FormulaC17H18N2O8S
Molecular Weight410.40 g/mol
Exact Mass410.08
IUPAC Name3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid
SMILESCc1cnc(NC(=O)c2ccccc2OC2OC(C(=O)O)C(O)C(O)C2O)s1
InChIInChI=1S/C17H18N2O8S/c1-7-6-18-17(28-7)19-14(23)8-4-2-3-5-9(8)26-16-12(22)10(20)11(21)13(27-16)15(24)25/h2-6,10-13,16,20-22H,1H3,(H,24,25)(H,18,19,23)
InChIKeyOUUQMBKNRYJOMK-UHFFFAOYSA-N
XLogP-0.03
TPSA158.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid (CID 165105911) is 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid is Cc1cnc(NC(=O)c2ccccc2OC2OC(C(=O)O)C(O)C(O)C2O)s1.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is OUUQMBKNRYJOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O8S/c1-7-6-18-17(28-7)19-14(23)8-4-2-3-5-9(8)26-16-12(22)10(20)11(21)13(27-16)15(24)25/h2-6,10-13,16,20-22H,1H3,(H,24,25)(H,18,19,23).
What are the key properties of 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 410.40 g/mol, XLogP of -0.03, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-[2-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 165105911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).