2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate

C4H6N2O2S — CID 57339275

IUPAC2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
SMILESNC1=[NH+]C(C(=O)[O-])CS1
InChIInChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)
InChIKeyVHPXSBIFWDAFMB-UHFFFAOYSA-N
MW146.17 g/mol
LogP-3.75
Rot. Bonds1

About 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate

2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate (PubChem CID 57339275) has the molecular formula C4H6N2O2S and a molecular weight of 146.17 g/mol. Its IUPAC name is 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
PubChem CID57339275
Molecular FormulaC4H6N2O2S
Molecular Weight146.17 g/mol
Exact Mass146.01
IUPAC Name2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate
SMILESNC1=[NH+]C(C(=O)[O-])CS1
InChIInChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8)
InChIKeyVHPXSBIFWDAFMB-UHFFFAOYSA-N
XLogP-3.75
TPSA80.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.17
LogP ≤ 5-3.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate?
The IUPAC name of 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate (CID 57339275) is 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate.
What is the SMILES notation for 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate?
The canonical SMILES for 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate is NC1=[NH+]C(C(=O)[O-])CS1.
What is the InChIKey of 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate?
The InChIKey is VHPXSBIFWDAFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S/c5-4-6-2(1-9-4)3(7)8/h2H,1H2,(H2,5,6)(H,7,8).
What are the key properties of 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate?
2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate has a molecular weight of 146.17 g/mol, XLogP of -3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydro-1,3-thiazol-3-ium-4-carboxylate is sourced from PubChem (CID 57339275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).