3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid

C8H13BrNO3PS — CID 90170296

IUPAC3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ncc(Br)s1)P(=O)(O)O
InChIInChI=1S/C8H13BrNO3PS/c1-3-8(4-2,14(11,12)13)7-10-5-6(9)15-7/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyBMCNFRXMOYSWTP-UHFFFAOYSA-N
MW314.14 g/mol
LogP3.10
Rot. Bonds4

About 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid

3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid (PubChem CID 90170296) has the molecular formula C8H13BrNO3PS and a molecular weight of 314.14 g/mol. Its IUPAC name is 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid
PubChem CID90170296
Molecular FormulaC8H13BrNO3PS
Molecular Weight314.14 g/mol
Exact Mass312.95
IUPAC Name3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid
SMILESCCC(CC)(c1ncc(Br)s1)P(=O)(O)O
InChIInChI=1S/C8H13BrNO3PS/c1-3-8(4-2,14(11,12)13)7-10-5-6(9)15-7/h5H,3-4H2,1-2H3,(H2,11,12,13)
InChIKeyBMCNFRXMOYSWTP-UHFFFAOYSA-N
XLogP3.10
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenyl-1,3-oxazol-5-yl)pentan-3-ylphosphonic acid
CID 19995245
5-bromo-2-(2-fluoropropan-2-yl)-1,3-thiazole
CID 84789579
3-[2,4,5-tris(3-phosphonopentan-3-yl)phenyl]pentan-3-ylphosphonic acid
CID 21395033
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1-hydroxypropyl]cyclohexane-1-carboxylate
CID 71023402
(5-bromo-1,3-thiazol-2-yl)-dicyclopropylmethanol
CID 67429273
2-[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]-2-methylbutanoic acid
CID 79801262
2-[1-(5-bromo-1,3-thiazol-2-yl)ethylamino]-2-ethylbutan-1-ol
CID 115920296
5-bromo-2-ethylsulfonyl-1,3-thiazole
CID 117190341
2-(5-bromo-1,3-thiazol-2-yl)acetic acid
CID 66224113
N-(5-bromo-1,3-thiazol-2-yl)propanamide
CID 60654828
ethyl 4-[1-(5-bromo-1,3-thiazol-2-yl)-1,2-dihydroxyethyl]cyclohexane-1-carboxylate
CID 71023421
N-(2-amino-2-oxoethyl)-5-bromo-1,3-thiazole-2-carboxamide
CID 86807707

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid?
The IUPAC name of 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid (CID 90170296) is 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid.
What is the SMILES notation for 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid?
The canonical SMILES for 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid is CCC(CC)(c1ncc(Br)s1)P(=O)(O)O.
What is the InChIKey of 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid?
The InChIKey is BMCNFRXMOYSWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrNO3PS/c1-3-8(4-2,14(11,12)13)7-10-5-6(9)15-7/h5H,3-4H2,1-2H3,(H2,11,12,13).
What are the key properties of 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid?
3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid has a molecular weight of 314.14 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-thiazol-2-yl)pentan-3-ylphosphonic acid is sourced from PubChem (CID 90170296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).