3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid

C13H16N2O3S — CID 103263537

IUPAC3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1cnc(C(C)NCc2cc(C)c(C(=O)O)o2)s1
InChIInChI=1S/C13H16N2O3S/c1-7-4-10(18-11(7)13(16)17)6-14-9(3)12-15-5-8(2)19-12/h4-5,9,14H,6H2,1-3H3,(H,16,17)
InChIKeyPSJDVSRXVVYQMJ-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.90
Rot. Bonds5

About 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid

3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid (PubChem CID 103263537) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
PubChem CID103263537
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid
SMILESCc1cnc(C(C)NCc2cc(C)c(C(=O)O)o2)s1
InChIInChI=1S/C13H16N2O3S/c1-7-4-10(18-11(7)13(16)17)6-14-9(3)12-15-5-8(2)19-12/h4-5,9,14H,6H2,1-3H3,(H,16,17)
InChIKeyPSJDVSRXVVYQMJ-UHFFFAOYSA-N
XLogP2.90
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103260191
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257716
5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967
5-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]pentanoic acid
CID 103263524
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
N-[(3,5-dimethylphenyl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 112696986
1-(5-methyl-1,3-thiazol-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 115680118
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 102837273
5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103248441

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid (CID 103263537) is 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid is Cc1cnc(C(C)NCc2cc(C)c(C(=O)O)o2)s1.
What is the InChIKey of 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
The InChIKey is PSJDVSRXVVYQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7-4-10(18-11(7)13(16)17)6-14-9(3)12-15-5-8(2)19-12/h4-5,9,14H,6H2,1-3H3,(H,16,17).
What are the key properties of 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid?
3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid has a molecular weight of 280.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103263537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).