2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid

C12H16N2O3S2 — CID 119210279

IUPAC2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCc1cscn1
InChIInChI=1S/C12H16N2O3S2/c15-11(2-1-9-6-19-8-13-9)14-3-4-18-7-10(14)5-12(16)17/h6,8,10H,1-5,7H2,(H,16,17)
InChIKeyHECLVFYGVMRTDM-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.49
Rot. Bonds5

About 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 119210279) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID119210279
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid
SMILESO=C(O)CC1CSCCN1C(=O)CCc1cscn1
InChIInChI=1S/C12H16N2O3S2/c15-11(2-1-9-6-19-8-13-9)14-3-4-18-7-10(14)5-12(16)17/h6,8,10H,1-5,7H2,(H,16,17)
InChIKeyHECLVFYGVMRTDM-UHFFFAOYSA-N
XLogP1.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid (CID 119210279) is 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid is O=C(O)CC1CSCCN1C(=O)CCc1cscn1.
What is the InChIKey of 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is HECLVFYGVMRTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c15-11(2-1-9-6-19-8-13-9)14-3-4-18-7-10(14)5-12(16)17/h6,8,10H,1-5,7H2,(H,16,17).
What are the key properties of 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 300.40 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,3-thiazol-4-yl)propanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).