3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid

C12H17NO3S — CID 43286909

IUPAC3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c2c(sc1=O)CCCCCC2
InChIInChI=1S/C12H17NO3S/c14-11(15)7-8-13-9-5-3-1-2-4-6-10(9)17-12(13)16/h1-8H2,(H,14,15)
InChIKeyNGVQLTZIPAGMOK-UHFFFAOYSA-N
MW255.34 g/mol
LogP2.04
Rot. Bonds3

About 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid

3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid (PubChem CID 43286909) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid
PubChem CID43286909
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid
SMILESO=C(O)CCn1c2c(sc1=O)CCCCCC2
InChIInChI=1S/C12H17NO3S/c14-11(15)7-8-13-9-5-3-1-2-4-6-10(9)17-12(13)16/h1-8H2,(H,14,15)
InChIKeyNGVQLTZIPAGMOK-UHFFFAOYSA-N
XLogP2.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid?
The IUPAC name of 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid (CID 43286909) is 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid.
What is the SMILES notation for 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid?
The canonical SMILES for 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid is O=C(O)CCn1c2c(sc1=O)CCCCCC2.
What is the InChIKey of 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid?
The InChIKey is NGVQLTZIPAGMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c14-11(15)7-8-13-9-5-3-1-2-4-6-10(9)17-12(13)16/h1-8H2,(H,14,15).
What are the key properties of 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid?
3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid has a molecular weight of 255.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-3-yl)propanoic acid is sourced from PubChem (CID 43286909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).