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

C17H23BrN2O2S — CID 46863386

IUPAC2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide
SMILESBr.O=C(O)c1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1
InChIInChI=1S/C17H22N2O2S.BrH/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);1H/b18-16-;
InChIKeyYIPXCKNEVCHMRB-FTUZMNKQSA-N
MW399.35 g/mol
LogP4.03
Rot. Bonds3

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

2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide (PubChem CID 46863386) has the molecular formula C17H23BrN2O2S and a molecular weight of 399.35 g/mol. Its IUPAC name is 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide
PubChem CID46863386
Molecular FormulaC17H23BrN2O2S
Molecular Weight399.35 g/mol
Exact Mass398.07
IUPAC Name2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide
SMILESBr.O=C(O)c1cs/c(=N\C23CC4CC(CC(C4)C2)C3)n1C1CC1
InChIInChI=1S/C17H22N2O2S.BrH/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);1H/b18-16-;
InChIKeyYIPXCKNEVCHMRB-FTUZMNKQSA-N
XLogP4.03
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.35
LogP ≤ 54.03
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;hydrobromide?
The IUPAC name of 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide (CID 46863386) is 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide.
What is the SMILES notation for 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide?
The canonical SMILES for 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide is Br.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;hydrobromide?
The InChIKey is YIPXCKNEVCHMRB-FTUZMNKQSA-N. The full InChI is InChI=1S/C17H22N2O2S.BrH/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);1H/b18-16-;.
What are the key properties of 2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide?
2-(1-adamantylimino)-3-cyclopropyl-1,3-thiazole-4-carboxylic acid;hydrobromide has a molecular weight of 399.35 g/mol, XLogP of 4.03, 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;hydrobromide is sourced from PubChem (CID 46863386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).