1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide

C19H25BrN2O5S — CID 16681761

IUPAC1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide
SMILESBr.CCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1
InChIInChI=1S/C19H24N2O5S.BrH/c1-4-19(17(24)26-5-2,11-10-16(23)25-3)15-12-27-18(21-15)20-13-8-6-7-9-14(13)22;/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,20,21);1H
InChIKeyLNNZIXLBDKQHBR-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.33
Rot. Bonds9

About 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide

1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide (PubChem CID 16681761) has the molecular formula C19H25BrN2O5S and a molecular weight of 473.39 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide
PubChem CID16681761
Molecular FormulaC19H25BrN2O5S
Molecular Weight473.39 g/mol
Exact Mass472.07
IUPAC Name1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide
SMILESBr.CCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1
InChIInChI=1S/C19H24N2O5S.BrH/c1-4-19(17(24)26-5-2,11-10-16(23)25-3)15-12-27-18(21-15)20-13-8-6-7-9-14(13)22;/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,20,21);1H
InChIKeyLNNZIXLBDKQHBR-UHFFFAOYSA-N
XLogP4.33
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide?
The IUPAC name of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide (CID 16681761) is 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide.
What is the SMILES notation for 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide?
The canonical SMILES for 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide is Br.CCOC(=O)C(CC)(CCC(=O)OC)c1csc(Nc2ccccc2O)n1.
What is the InChIKey of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide?
The InChIKey is LNNZIXLBDKQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O5S.BrH/c1-4-19(17(24)26-5-2,11-10-16(23)25-3)15-12-27-18(21-15)20-13-8-6-7-9-14(13)22;/h6-9,12,22H,4-5,10-11H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide?
1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide has a molecular weight of 473.39 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl 2-ethyl-2-[2-(2-hydroxyanilino)-1,3-thiazol-4-yl]pentanedioate;hydrobromide is sourced from PubChem (CID 16681761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).