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

C13H19N3O3S2 — CID 66420197

IUPAC2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCCC(NC(=O)N1CCSCC1CC(=O)O)c1nccs1
InChIInChI=1S/C13H19N3O3S2/c1-2-10(12-14-3-5-21-12)15-13(19)16-4-6-20-8-9(16)7-11(17)18/h3,5,9-10H,2,4,6-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyVNKXOMKYZRLIAE-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.20
Rot. Bonds5

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

2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66420197) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66420197
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCCC(NC(=O)N1CCSCC1CC(=O)O)c1nccs1
InChIInChI=1S/C13H19N3O3S2/c1-2-10(12-14-3-5-21-12)15-13(19)16-4-6-20-8-9(16)7-11(17)18/h3,5,9-10H,2,4,6-8H2,1H3,(H,15,19)(H,17,18)
InChIKeyVNKXOMKYZRLIAE-UHFFFAOYSA-N
XLogP2.20
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid (CID 66420197) is 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid is CCC(NC(=O)N1CCSCC1CC(=O)O)c1nccs1.
What is the InChIKey of 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VNKXOMKYZRLIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-2-10(12-14-3-5-21-12)15-13(19)16-4-6-20-8-9(16)7-11(17)18/h3,5,9-10H,2,4,6-8H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 329.45 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(1,3-thiazol-2-yl)propylcarbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66420197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).