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

C15H21BrN2O2S — CID 46863281

IUPAC2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide
SMILESBr.Cn1c(C(=O)O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N2O2S.BrH/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);1H/b16-14-;
InChIKeyKIMIPZRFICECHP-ULQCMBKMSA-N
MW373.32 g/mol
LogP3.23
Rot. Bonds2

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

2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide (PubChem CID 46863281) has the molecular formula C15H21BrN2O2S and a molecular weight of 373.32 g/mol. Its IUPAC name is 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide.

Molecular Properties

Compound Name2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide
PubChem CID46863281
Molecular FormulaC15H21BrN2O2S
Molecular Weight373.32 g/mol
Exact Mass372.05
IUPAC Name2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide
SMILESBr.Cn1c(C(=O)O)cs/c1=N\C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20N2O2S.BrH/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);1H/b16-14-;
InChIKeyKIMIPZRFICECHP-ULQCMBKMSA-N
XLogP3.23
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.32
LogP ≤ 53.23
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;hydrobromide?
The IUPAC name of 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide (CID 46863281) is 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide.
What is the SMILES notation for 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide?
The canonical SMILES for 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide is Br.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;hydrobromide?
The InChIKey is KIMIPZRFICECHP-ULQCMBKMSA-N. The full InChI is InChI=1S/C15H20N2O2S.BrH/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);1H/b16-14-;.
What are the key properties of 2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide?
2-(1-adamantylimino)-3-methyl-1,3-thiazole-4-carboxylic acid;hydrobromide has a molecular weight of 373.32 g/mol, XLogP of 3.23, 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;hydrobromide is sourced from PubChem (CID 46863281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).