4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate

C9H11N2O5S- — CID 170829819

IUPAC4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate
SMILESCC(=O)NCC(O)C(O)c1csc(C(=O)[O-])n1
InChIInChI=1S/C9H12N2O5S/c1-4(12)10-2-6(13)7(14)5-3-17-8(11-5)9(15)16/h3,6-7,13-14H,2H2,1H3,(H,10,12)(H,15,16)/p-1
InChIKeyZQQHTNLOSNIUPI-UHFFFAOYSA-M
MW259.26 g/mol
LogP-1.96
Rot. Bonds5

About 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate

4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate (PubChem CID 170829819) has the molecular formula C9H11N2O5S- and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Name4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate
PubChem CID170829819
Molecular FormulaC9H11N2O5S-
Molecular Weight259.26 g/mol
Exact Mass259.04
IUPAC Name4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate
SMILESCC(=O)NCC(O)C(O)c1csc(C(=O)[O-])n1
InChIInChI=1S/C9H12N2O5S/c1-4(12)10-2-6(13)7(14)5-3-17-8(11-5)9(15)16/h3,6-7,13-14H,2H2,1H3,(H,10,12)(H,15,16)/p-1
InChIKeyZQQHTNLOSNIUPI-UHFFFAOYSA-M
XLogP-1.96
TPSA122.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-1.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate?
The IUPAC name of 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate (CID 170829819) is 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate.
What is the SMILES notation for 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate?
The canonical SMILES for 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate is CC(=O)NCC(O)C(O)c1csc(C(=O)[O-])n1.
What is the InChIKey of 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate?
The InChIKey is ZQQHTNLOSNIUPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N2O5S/c1-4(12)10-2-6(13)7(14)5-3-17-8(11-5)9(15)16/h3,6-7,13-14H,2H2,1H3,(H,10,12)(H,15,16)/p-1.
What are the key properties of 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate?
4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of -1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetamido-1,2-dihydroxypropyl)-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 170829819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).