2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid

C15H20N2O2S — CID 46863282

IUPAC2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N2O2S/c1-17-12(13(18)19)8-20-14(17)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,19)/b16-14-
InChIKeyYVTMONMBJSMGOH-PEZBUJJGSA-N
MW292.40 g/mol
LogP2.65
Rot. Bonds2

About 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid

2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 46863282) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID46863282
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid
SMILESCn1c(C(=O)O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N2O2S/c1-17-12(13(18)19)8-20-14(17)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,19)/b16-14-
InChIKeyYVTMONMBJSMGOH-PEZBUJJGSA-N
XLogP2.65
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid (CID 46863282) is 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid is Cn1c(C(=O)O)cs/c1=N\C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is YVTMONMBJSMGOH-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-17-12(13(18)19)8-20-14(17)16-15-5-9-2-10(6-15)4-11(3-9)7-15/h8-11H,2-7H2,1H3,(H,18,19)/b16-14-.
What are the key properties of 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid?
2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 292.40 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46863282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).