4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid

C14H22N2O4S — CID 2865030

IUPAC4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C14H22N2O4S/c1-3-5-7-14(8-6-11(17)18,12(19)20-4-2)10-9-21-13(15)16-10/h9H,3-8H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeySNYMWBBCKVDASK-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.58
Rot. Bonds9

About 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid

4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid (PubChem CID 2865030) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid.

Molecular Properties

Compound Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
PubChem CID2865030
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1
InChIInChI=1S/C14H22N2O4S/c1-3-5-7-14(8-6-11(17)18,12(19)20-4-2)10-9-21-13(15)16-10/h9H,3-8H2,1-2H3,(H2,15,16)(H,17,18)
InChIKeySNYMWBBCKVDASK-UHFFFAOYSA-N
XLogP2.58
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
The IUPAC name of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid (CID 2865030) is 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid.
What is the SMILES notation for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
The canonical SMILES for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid is CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(N)n1.
What is the InChIKey of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
The InChIKey is SNYMWBBCKVDASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-3-5-7-14(8-6-11(17)18,12(19)20-4-2)10-9-21-13(15)16-10/h9H,3-8H2,1-2H3,(H2,15,16)(H,17,18).
What are the key properties of 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid has a molecular weight of 314.41 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid is sourced from PubChem (CID 2865030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).