5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

C13H13NO3S2 — CID 113361992

IUPAC5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(CC3CCOC3)n2)c1
InChIInChI=1S/C13H13NO3S2/c15-13(16)9-4-11(18-6-9)10-7-19-12(14-10)3-8-1-2-17-5-8/h4,6-8H,1-3,5H2,(H,15,16)
InChIKeySHXXIXLMWPYFCL-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.15
Rot. Bonds4

About 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid

5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (PubChem CID 113361992) has the molecular formula C13H13NO3S2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
PubChem CID113361992
Molecular FormulaC13H13NO3S2
Molecular Weight295.38 g/mol
Exact Mass295.03
IUPAC Name5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
SMILESO=C(O)c1csc(-c2csc(CC3CCOC3)n2)c1
InChIInChI=1S/C13H13NO3S2/c15-13(16)9-4-11(18-6-9)10-7-19-12(14-10)3-8-1-2-17-5-8/h4,6-8H,1-3,5H2,(H,15,16)
InChIKeySHXXIXLMWPYFCL-UHFFFAOYSA-N
XLogP3.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 103988069
methyl 2-(oxolan-3-ylmethyl)-1,3-thiazole-4-carboxylate
CID 103985943
2-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]acetonitrile
CID 103988046
5-[2-(2,2-dimethylcyclopropyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid
CID 114016544
2-(oxolan-3-ylmethyl)-4-phenyl-1,3-thiazole-5-carboxylic acid
CID 103985961
2-[4-(oxolan-3-yl)-1,3-thiazol-2-yl]acetic acid
CID 104749846
N-[[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]methyl]propan-2-amine
CID 103987716
1-(oxolan-3-yl)-3-(4-phenyl-1,3-thiazol-2-yl)propan-2-ol
CID 103986612
N-methyl-1-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]propan-2-amine
CID 115087995
2-(oxolan-3-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 115082408
4-(methoxymethyl)-2-(oxolan-3-ylmethyl)-1,3-thiazole-5-carboxylic acid
CID 114359934
2-ethyl-6-(oxolan-3-ylmethoxy)pyridine-4-carboxylic acid
CID 113379634

Frequently Asked Questions

What is the IUPAC name of 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid (CID 113361992) is 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is O=C(O)c1csc(-c2csc(CC3CCOC3)n2)c1.
What is the InChIKey of 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
The InChIKey is SHXXIXLMWPYFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S2/c15-13(16)9-4-11(18-6-9)10-7-19-12(14-10)3-8-1-2-17-5-8/h4,6-8H,1-3,5H2,(H,15,16).
What are the key properties of 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid?
5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid has a molecular weight of 295.38 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(oxolan-3-ylmethyl)-1,3-thiazol-4-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 113361992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).