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

C20H26N2O4S — CID 3145193

IUPAC4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccccc2)n1
InChIInChI=1S/C20H26N2O4S/c1-3-5-12-20(13-11-17(23)24,18(25)26-4-2)16-14-27-19(22-16)21-15-9-7-6-8-10-15/h6-10,14H,3-5,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQBLDUOCIMPGKJ-UHFFFAOYSA-N
MW390.51 g/mol
LogP4.74
Rot. Bonds11

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

4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid (PubChem CID 3145193) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid.

Molecular Properties

Compound Name4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
PubChem CID3145193
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid
SMILESCCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccccc2)n1
InChIInChI=1S/C20H26N2O4S/c1-3-5-12-20(13-11-17(23)24,18(25)26-4-2)16-14-27-19(22-16)21-15-9-7-6-8-10-15/h6-10,14H,3-5,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyBQBLDUOCIMPGKJ-UHFFFAOYSA-N
XLogP4.74
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
The IUPAC name of 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid (CID 3145193) is 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid.
What is the SMILES notation for 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
The canonical SMILES for 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid is CCCCC(CCC(=O)O)(C(=O)OCC)c1csc(Nc2ccccc2)n1.
What is the InChIKey of 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
The InChIKey is BQBLDUOCIMPGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-3-5-12-20(13-11-17(23)24,18(25)26-4-2)16-14-27-19(22-16)21-15-9-7-6-8-10-15/h6-10,14H,3-5,11-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid?
4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid has a molecular weight of 390.51 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilino-1,3-thiazol-4-yl)-4-ethoxycarbonyloctanoic acid is sourced from PubChem (CID 3145193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).