2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H14N2O3S2 — CID 63629678

IUPAC2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)c(C)s1
InChIInChI=1S/C13H14N2O3S2/c1-6-4-9(8(3)19-6)12(16)14-5-10-15-7(2)11(20-10)13(17)18/h4H,5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyOZXGCIJNMNBFBP-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.76
Rot. Bonds4

About 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 63629678) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID63629678
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Name2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)c(C)s1
InChIInChI=1S/C13H14N2O3S2/c1-6-4-9(8(3)19-6)12(16)14-5-10-15-7(2)11(20-10)13(17)18/h4H,5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyOZXGCIJNMNBFBP-UHFFFAOYSA-N
XLogP2.76
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 63629678) is 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)c(C)s1.
What is the InChIKey of 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is OZXGCIJNMNBFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-6-4-9(8(3)19-6)12(16)14-5-10-15-7(2)11(20-10)13(17)18/h4H,5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dimethylthiophene-3-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).