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

C15H18N2O3S2 — CID 122110368

IUPAC5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)NCc2ccc(C(=O)O)s2)s1
InChIInChI=1S/C15H18N2O3S2/c1-8(2)6-11-13(21-9(3)17-11)14(18)16-7-10-4-5-12(22-10)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyHICJSTOEQFODPR-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.34
Rot. Bonds6

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

5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110368) has the molecular formula C15H18N2O3S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110368
Molecular FormulaC15H18N2O3S2
Molecular Weight338.45 g/mol
Exact Mass338.08
IUPAC Name5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)NCc2ccc(C(=O)O)s2)s1
InChIInChI=1S/C15H18N2O3S2/c1-8(2)6-11-13(21-9(3)17-11)14(18)16-7-10-4-5-12(22-10)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyHICJSTOEQFODPR-UHFFFAOYSA-N
XLogP3.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid (CID 122110368) is 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid is Cc1nc(CC(C)C)c(C(=O)NCc2ccc(C(=O)O)s2)s1.
What is the InChIKey of 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is HICJSTOEQFODPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S2/c1-8(2)6-11-13(21-9(3)17-11)14(18)16-7-10-4-5-12(22-10)15(19)20/h4-5,8H,6-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid?
5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carbonyl]amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).