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

C17H22N2O2S — CID 46863387

IUPAC2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1
InChIInChI=1S/C17H22N2O2S/c20-15(21)14-9-22-16(19(14)13-1-2-13)18-17-6-10-3-11(7-17)5-12(4-10)8-17/h9-13H,1-8H2,(H,20,21)/b18-16-
InChIKeySZQCJEYZXJRLOM-VLGSPTGOSA-N
MW318.44 g/mol
LogP3.45
Rot. Bonds3

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

2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid (PubChem CID 46863387) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid
PubChem CID46863387
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1
InChIInChI=1S/C17H22N2O2S/c20-15(21)14-9-22-16(19(14)13-1-2-13)18-17-6-10-3-11(7-17)5-12(4-10)8-17/h9-13H,1-8H2,(H,20,21)/b18-16-
InChIKeySZQCJEYZXJRLOM-VLGSPTGOSA-N
XLogP3.45
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.45
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-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid (CID 46863387) is 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid is O=C(O)c1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1.
What is the InChIKey of 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is SZQCJEYZXJRLOM-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H22N2O2S/c20-15(21)14-9-22-16(19(14)13-1-2-13)18-17-6-10-3-11(7-17)5-12(4-10)8-17/h9-13H,1-8H2,(H,20,21)/b18-16-.
What are the key properties of 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid?
2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46863387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).