3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid

C10H13BrN2O2S — CID 79400195

IUPAC3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2nc(Br)cs2)C1
InChIInChI=1S/C10H13BrN2O2S/c11-8-5-16-10(13-8)12-7-3-1-2-6(4-7)9(14)15/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyUVJBTOJVNISYII-UHFFFAOYSA-N
MW305.20 g/mol
LogP2.96
Rot. Bonds3

About 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid

3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 79400195) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID79400195
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2nc(Br)cs2)C1
InChIInChI=1S/C10H13BrN2O2S/c11-8-5-16-10(13-8)12-7-3-1-2-6(4-7)9(14)15/h5-7H,1-4H2,(H,12,13)(H,14,15)
InChIKeyUVJBTOJVNISYII-UHFFFAOYSA-N
XLogP2.96
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid (CID 79400195) is 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(Nc2nc(Br)cs2)C1.
What is the InChIKey of 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is UVJBTOJVNISYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c11-8-5-16-10(13-8)12-7-3-1-2-6(4-7)9(14)15/h5-7H,1-4H2,(H,12,13)(H,14,15).
What are the key properties of 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid?
3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 305.20 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1,3-thiazol-2-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79400195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).