hydroxymethyl 1,3-thiazole-2-carboxylate

C5H5NO3S — CID 145074713

IUPAChydroxymethyl 1,3-thiazole-2-carboxylate
SMILESO=C(OCO)c1nccs1
InChIInChI=1S/C5H5NO3S/c7-3-9-5(8)4-6-1-2-10-4/h1-2,7H,3H2
InChIKeyPOZOSUXGNNAFQM-UHFFFAOYSA-N
MW159.17 g/mol
LogP0.25
Rot. Bonds2

About hydroxymethyl 1,3-thiazole-2-carboxylate

hydroxymethyl 1,3-thiazole-2-carboxylate (PubChem CID 145074713) has the molecular formula C5H5NO3S and a molecular weight of 159.17 g/mol. Its IUPAC name is hydroxymethyl 1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namehydroxymethyl 1,3-thiazole-2-carboxylate
PubChem CID145074713
Molecular FormulaC5H5NO3S
Molecular Weight159.17 g/mol
Exact Mass159.00
IUPAC Namehydroxymethyl 1,3-thiazole-2-carboxylate
SMILESO=C(OCO)c1nccs1
InChIInChI=1S/C5H5NO3S/c7-3-9-5(8)4-6-1-2-10-4/h1-2,7H,3H2
InChIKeyPOZOSUXGNNAFQM-UHFFFAOYSA-N
XLogP0.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.17
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
CID 69459233
CID 69459233
2-chloro-1-(1,3-thiazol-2-yl)ethanone
CID 22498777
N-(aminomethyl)-1,3-thiazole-2-carboxamide
CID 123824838
potassium;hydride;1,3-thiazole-2-carboxylic acid
CID 174946287
(Z)-2-(1,3-thiazol-2-yl)but-2-enediamide
CID 134348804
(4-bromo-2-cyanophenyl)methyl 1,3-thiazole-2-carboxylate
CID 167850557
carbanide;1,3-thiazole-2-carbonylazanide;tungsten(2+)
CID 178117150
[5-oxo-5-(1,3-thiazol-2-yl)pentyl] carbamate
CID 18788248
ethyl 3-(1,3-thiazol-2-yl)but-2-enoate
CID 171145623
octan-2-yl 1,3-thiazole-2-carboxylate
CID 174358733
2-(2-hydroxyethylamino)-1-(1,3-thiazol-2-yl)ethanone
CID 66568954

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 1,3-thiazole-2-carboxylate?
The IUPAC name of hydroxymethyl 1,3-thiazole-2-carboxylate (CID 145074713) is hydroxymethyl 1,3-thiazole-2-carboxylate.
What is the SMILES notation for hydroxymethyl 1,3-thiazole-2-carboxylate?
The canonical SMILES for hydroxymethyl 1,3-thiazole-2-carboxylate is O=C(OCO)c1nccs1.
What is the InChIKey of hydroxymethyl 1,3-thiazole-2-carboxylate?
The InChIKey is POZOSUXGNNAFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO3S/c7-3-9-5(8)4-6-1-2-10-4/h1-2,7H,3H2.
What are the key properties of hydroxymethyl 1,3-thiazole-2-carboxylate?
hydroxymethyl 1,3-thiazole-2-carboxylate has a molecular weight of 159.17 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 1,3-thiazole-2-carboxylate is sourced from PubChem (CID 145074713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).