ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate

C10H13NO6S — CID 171864489

IUPACethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C(O)C(O)C(=O)OC
InChIInChI=1S/C10H13NO6S/c1-3-17-9(14)5-8(18-4-11-5)6(12)7(13)10(15)16-2/h4,6-7,12-13H,3H2,1-2H3
InChIKeyIVCLHJOAZKUOSD-UHFFFAOYSA-N
MW275.28 g/mol
LogP-0.11
Rot. Bonds5

About ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate

ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate (PubChem CID 171864489) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
PubChem CID171864489
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Nameethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ncsc1C(O)C(O)C(=O)OC
InChIInChI=1S/C10H13NO6S/c1-3-17-9(14)5-8(18-4-11-5)6(12)7(13)10(15)16-2/h4,6-7,12-13H,3H2,1-2H3
InChIKeyIVCLHJOAZKUOSD-UHFFFAOYSA-N
XLogP-0.11
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(3-acetylsulfanyl-1,2-dihydroxypropyl)-1,3-thiazole-4-carboxylate
CID 170822368
ethyl (3R)-2,3-dihydroxy-3-(4-methyl-1,3-thiazol-5-yl)propanoate
CID 175760966
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylate
CID 170834607
ethyl 5-(3,3-dimethylbutan-2-ylamino)-1,3-thiazole-4-carboxylate
CID 113458065
ethyl 5-(2,2-dimethylbutylamino)-1,3-thiazole-4-carboxylate
CID 103465035
ethyl 5-benzamido-1,3-thiazole-4-carboxylate
CID 102425607
ethyl 5-[[(1S)-1-phenylethyl]amino]-1,3-thiazole-4-carboxylate
CID 129370103
ethyl 5-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-1,3-thiazole-4-carboxylate
CID 106279442
ethyl 6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 171864733
ethyl 5-(4-propan-2-yloxybutylamino)-1,3-thiazole-4-carboxylate
CID 106015850
ethyl 5-(3-hydroxyazetidin-1-yl)-1,3-thiazole-4-carboxylate
CID 175729291

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate (CID 171864489) is ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ncsc1C(O)C(O)C(=O)OC.
What is the InChIKey of ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
The InChIKey is IVCLHJOAZKUOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO6S/c1-3-17-9(14)5-8(18-4-11-5)6(12)7(13)10(15)16-2/h4,6-7,12-13H,3H2,1-2H3.
What are the key properties of ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate has a molecular weight of 275.28 g/mol, XLogP of -0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 171864489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).