2-(1,3-thiazol-2-yl)dodec-10-ynoic acid

C15H21NO2S — CID 22628861

IUPAC2-(1,3-thiazol-2-yl)dodec-10-ynoic acid
SMILESCC#CCCCCCCCC(C(=O)O)c1nccs1
InChIInChI=1S/C15H21NO2S/c1-2-3-4-5-6-7-8-9-10-13(15(17)18)14-16-11-12-19-14/h11-13H,4-10H2,1H3,(H,17,18)
InChIKeyRWEGYISJJJQXOW-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.07
Rot. Bonds9

About 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid

2-(1,3-thiazol-2-yl)dodec-10-ynoic acid (PubChem CID 22628861) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid.

Molecular Properties

Compound Name2-(1,3-thiazol-2-yl)dodec-10-ynoic acid
PubChem CID22628861
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC Name2-(1,3-thiazol-2-yl)dodec-10-ynoic acid
SMILESCC#CCCCCCCCC(C(=O)O)c1nccs1
InChIInChI=1S/C15H21NO2S/c1-2-3-4-5-6-7-8-9-10-13(15(17)18)14-16-11-12-19-14/h11-13H,4-10H2,1H3,(H,17,18)
InChIKeyRWEGYISJJJQXOW-UHFFFAOYSA-N
XLogP4.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid?
The IUPAC name of 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid (CID 22628861) is 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid.
What is the SMILES notation for 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid?
The canonical SMILES for 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid is CC#CCCCCCCCC(C(=O)O)c1nccs1.
What is the InChIKey of 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid?
The InChIKey is RWEGYISJJJQXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-2-3-4-5-6-7-8-9-10-13(15(17)18)14-16-11-12-19-14/h11-13H,4-10H2,1H3,(H,17,18).
What are the key properties of 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid?
2-(1,3-thiazol-2-yl)dodec-10-ynoic acid has a molecular weight of 279.41 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-2-yl)dodec-10-ynoic acid is sourced from PubChem (CID 22628861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).