4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid

C10H13NO3S2 — CID 104838251

IUPAC4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C2CSCCO2)sc1C(=O)O
InChIInChI=1S/C10H13NO3S2/c1-2-6-8(10(12)13)16-9(11-6)7-5-15-4-3-14-7/h7H,2-5H2,1H3,(H,12,13)
InChIKeyMFBPKFSRPNIYCX-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.21
Rot. Bonds3

About 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid

4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 104838251) has the molecular formula C10H13NO3S2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID104838251
Molecular FormulaC10H13NO3S2
Molecular Weight259.35 g/mol
Exact Mass259.03
IUPAC Name4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(C2CSCCO2)sc1C(=O)O
InChIInChI=1S/C10H13NO3S2/c1-2-6-8(10(12)13)16-9(11-6)7-5-15-4-3-14-7/h7H,2-5H2,1H3,(H,12,13)
InChIKeyMFBPKFSRPNIYCX-UHFFFAOYSA-N
XLogP2.21
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-methyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-4-carboxylate
CID 116526300
2-(4-ethylmorpholin-2-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114359699
2-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 79966199
4-ethyl-2-(4-propan-2-ylcyclohexyl)-1,3-thiazole-5-carboxylic acid
CID 104838461
2-(2-bicyclo[2.2.1]heptanyl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838437
4-(methoxymethyl)-2-(4-propylmorpholin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360099
2-(1,1-dioxothiolan-3-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838235
4-ethyl-2-(morpholin-4-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 82227254
N-[[4-(2-methylpropyl)-2-(1,4-oxathian-2-yl)-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 114369085
4-cyclopropyl-2-(4-ethylmorpholin-2-yl)-1,3-thiazole-5-carboxylic acid
CID 114360273
5,5-dimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 79968923
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79965718

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid (CID 104838251) is 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid is CCc1nc(C2CSCCO2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is MFBPKFSRPNIYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S2/c1-2-6-8(10(12)13)16-9(11-6)7-5-15-4-3-14-7/h7H,2-5H2,1H3,(H,12,13).
What are the key properties of 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 259.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(1,4-oxathian-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 104838251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).