4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid

C17H18N2O4S — CID 167977589

IUPAC4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)Nc1ncc(C2CCCCO2)s1
InChIInChI=1S/C17H18N2O4S/c20-15(9-11-4-6-12(7-5-11)16(21)22)19-17-18-10-14(24-17)13-3-1-2-8-23-13/h4-7,10,13H,1-3,8-9H2,(H,21,22)(H,18,19,20)
InChIKeyRVYYLBNNAWTXHV-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.26
Rot. Bonds5

About 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid

4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 167977589) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID167977589
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)Nc1ncc(C2CCCCO2)s1
InChIInChI=1S/C17H18N2O4S/c20-15(9-11-4-6-12(7-5-11)16(21)22)19-17-18-10-14(24-17)13-3-1-2-8-23-13/h4-7,10,13H,1-3,8-9H2,(H,21,22)(H,18,19,20)
InChIKeyRVYYLBNNAWTXHV-UHFFFAOYSA-N
XLogP3.26
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid (CID 167977589) is 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)Nc1ncc(C2CCCCO2)s1.
What is the InChIKey of 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is RVYYLBNNAWTXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c20-15(9-11-4-6-12(7-5-11)16(21)22)19-17-18-10-14(24-17)13-3-1-2-8-23-13/h4-7,10,13H,1-3,8-9H2,(H,21,22)(H,18,19,20).
What are the key properties of 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 346.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(oxan-2-yl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 167977589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).