2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid

C12H18N2O3S — CID 3142080

IUPAC2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1nccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-2-3-4-9(11(16)17)5-6-10(15)14-12-13-7-8-18-12/h7-9H,2-6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyZNFVLMVXJIMBSV-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.75
Rot. Bonds8

About 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid

2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid (PubChem CID 3142080) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid
PubChem CID3142080
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid
SMILESCCCCC(CCC(=O)Nc1nccs1)C(=O)O
InChIInChI=1S/C12H18N2O3S/c1-2-3-4-9(11(16)17)5-6-10(15)14-12-13-7-8-18-12/h7-9H,2-6H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyZNFVLMVXJIMBSV-UHFFFAOYSA-N
XLogP2.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid?
The IUPAC name of 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid (CID 3142080) is 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid.
What is the SMILES notation for 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid?
The canonical SMILES for 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid is CCCCC(CCC(=O)Nc1nccs1)C(=O)O.
What is the InChIKey of 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid?
The InChIKey is ZNFVLMVXJIMBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-2-3-4-9(11(16)17)5-6-10(15)14-12-13-7-8-18-12/h7-9H,2-6H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid?
2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]hexanoic acid is sourced from PubChem (CID 3142080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).