2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate

C4H12N2O5S — CID 44658139

IUPAC2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate
SMILESNC1=NC(C(=O)O)CS1.O.O.O
InChIInChI=1S/C4H6N2O2S.3H2O/c5-4-6-2(1-9-4)3(7)8;;;/h2H,1H2,(H2,5,6)(H,7,8);3*1H2
InChIKeyWNVCCEYMBHMWPX-UHFFFAOYSA-N
MW200.22 g/mol
LogP-2.97
Rot. Bonds1

About 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate

2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate (PubChem CID 44658139) has the molecular formula C4H12N2O5S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate.

Molecular Properties

Compound Name2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate
PubChem CID44658139
Molecular FormulaC4H12N2O5S
Molecular Weight200.22 g/mol
Exact Mass200.05
IUPAC Name2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate
SMILESNC1=NC(C(=O)O)CS1.O.O.O
InChIInChI=1S/C4H6N2O2S.3H2O/c5-4-6-2(1-9-4)3(7)8;;;/h2H,1H2,(H2,5,6)(H,7,8);3*1H2
InChIKeyWNVCCEYMBHMWPX-UHFFFAOYSA-N
XLogP-2.97
TPSA170.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-2.97
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-thiazole-4-carboxylic acid;trihydrate?
The IUPAC name of 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate (CID 44658139) is 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate.
What is the SMILES notation for 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate?
The canonical SMILES for 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate is NC1=NC(C(=O)O)CS1.O.O.O.
What is the InChIKey of 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate?
The InChIKey is WNVCCEYMBHMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2S.3H2O/c5-4-6-2(1-9-4)3(7)8;;;/h2H,1H2,(H2,5,6)(H,7,8);3*1H2.
What are the key properties of 2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate?
2-amino-4,5-dihydro-1,3-thiazole-4-carboxylic acid;trihydrate has a molecular weight of 200.22 g/mol, XLogP of -2.97, 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-thiazole-4-carboxylic acid;trihydrate is sourced from PubChem (CID 44658139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).