2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid

C10H13NO4S2 — CID 54982854

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(Cc1cscn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S2/c12-10(13)9(3-8-4-16-6-11-8)7-1-2-17(14,15)5-7/h4,6-7,9H,1-3,5H2,(H,12,13)
InChIKeyXMZVWRFLANDEJH-UHFFFAOYSA-N
MW275.35 g/mol
LogP0.82
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid (PubChem CID 54982854) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
PubChem CID54982854
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
SMILESO=C(O)C(Cc1cscn1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H13NO4S2/c12-10(13)9(3-8-4-16-6-11-8)7-1-2-17(14,15)5-7/h4,6-7,9H,1-3,5H2,(H,12,13)
InChIKeyXMZVWRFLANDEJH-UHFFFAOYSA-N
XLogP0.82
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
CID 83172762
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
2-(1,1-dioxothiolan-3-yl)-3-(4-fluoro-2-methylphenyl)propanoic acid
CID 114346556
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
CID 114334150
4-amino-2-(1,3-thiazol-4-ylmethyl)butanoic acid
CID 104681033
2-amino-3-hydroxypropanoic acid;2-amino-3-(1,3-thiazol-4-yl)propanoic acid
CID 68809495
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
2-cyclopropyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]acetic acid
CID 55107585

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid (CID 54982854) is 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid is O=C(O)C(Cc1cscn1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid?
The InChIKey is XMZVWRFLANDEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c12-10(13)9(3-8-4-16-6-11-8)7-1-2-17(14,15)5-7/h4,6-7,9H,1-3,5H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid has a molecular weight of 275.35 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 54982854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).