2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid

C10H10N2O3S — CID 80568217

IUPAC2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1ccoc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H10N2O3S/c1-12(4-7-2-3-15-5-7)10-11-8(6-16-10)9(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyTUMICHYKIUFFAJ-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.07
Rot. Bonds4

About 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid

2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568217) has the molecular formula C10H10N2O3S and a molecular weight of 238.27 g/mol. Its IUPAC name is 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568217
Molecular FormulaC10H10N2O3S
Molecular Weight238.27 g/mol
Exact Mass238.04
IUPAC Name2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCN(Cc1ccoc1)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H10N2O3S/c1-12(4-7-2-3-15-5-7)10-11-8(6-16-10)9(13)14/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKeyTUMICHYKIUFFAJ-UHFFFAOYSA-N
XLogP2.07
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid (CID 80568217) is 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid is CN(Cc1ccoc1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TUMICHYKIUFFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3S/c1-12(4-7-2-3-15-5-7)10-11-8(6-16-10)9(13)14/h2-3,5-6H,4H2,1H3,(H,13,14).
What are the key properties of 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 238.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).