5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid

C9H7NO3S2 — CID 63942563

IUPAC5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cscn2)o1
InChIInChI=1S/C9H7NO3S2/c11-9(12)7-1-2-8(13-7)15-4-6-3-14-5-10-6/h1-3,5H,4H2,(H,11,12)
InChIKeyNWERRKGCPDIUES-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.73
Rot. Bonds4

About 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid

5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid (PubChem CID 63942563) has the molecular formula C9H7NO3S2 and a molecular weight of 241.29 g/mol. Its IUPAC name is 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid
PubChem CID63942563
Molecular FormulaC9H7NO3S2
Molecular Weight241.29 g/mol
Exact Mass240.99
IUPAC Name5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid
SMILESO=C(O)c1ccc(SCc2cscn2)o1
InChIInChI=1S/C9H7NO3S2/c11-9(12)7-1-2-8(13-7)15-4-6-3-14-5-10-6/h1-3,5H,4H2,(H,11,12)
InChIKeyNWERRKGCPDIUES-UHFFFAOYSA-N
XLogP2.73
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63943165
5-[[2-[acetyl(ethyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]furan-2-carboxylic acid
CID 63942564
5-[(4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943923
5-[(5-chlorothiadiazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 63941968
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-(1,3-benzothiazol-2-ylmethylsulfanyl)furan-2-carboxylic acid
CID 63941621
5-(3-ethoxy-2-hydroxypropyl)sulfanylfuran-2-carboxylic acid
CID 63943925
4-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole
CID 91538393
5-pyridin-2-ylsulfanylfuran-2-carboxylic acid
CID 676679
5-[[4-(carboxymethyl)-1,3-thiazol-2-yl]sulfanylmethyl]furan-2-carboxylic acid
CID 62033663
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 18229352
5-(5-chloropyrimidin-4-yl)sulfanylfuran-2-carboxylic acid
CID 105368993

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid?
The IUPAC name of 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid (CID 63942563) is 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid is O=C(O)c1ccc(SCc2cscn2)o1.
What is the InChIKey of 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid?
The InChIKey is NWERRKGCPDIUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S2/c11-9(12)7-1-2-8(13-7)15-4-6-3-14-5-10-6/h1-3,5H,4H2,(H,11,12).
What are the key properties of 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid?
5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-thiazol-4-ylmethylsulfanyl)furan-2-carboxylic acid is sourced from PubChem (CID 63942563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).