4-propan-2-yl-2-undecyl-1,3-thiazole

C17H31NS — CID 122184890

IUPAC4-propan-2-yl-2-undecyl-1,3-thiazole
SMILESCCCCCCCCCCCc1nc(C(C)C)cs1
InChIInChI=1S/C17H31NS/c1-4-5-6-7-8-9-10-11-12-13-17-18-16(14-19-17)15(2)3/h14-15H,4-13H2,1-3H3
InChIKeyOHXYEMCTPBKATM-UHFFFAOYSA-N
MW281.51 g/mol
LogP6.34
Rot. Bonds11

About 4-propan-2-yl-2-undecyl-1,3-thiazole

4-propan-2-yl-2-undecyl-1,3-thiazole (PubChem CID 122184890) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is 4-propan-2-yl-2-undecyl-1,3-thiazole.

Molecular Properties

Compound Name4-propan-2-yl-2-undecyl-1,3-thiazole
PubChem CID122184890
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name4-propan-2-yl-2-undecyl-1,3-thiazole
SMILESCCCCCCCCCCCc1nc(C(C)C)cs1
InChIInChI=1S/C17H31NS/c1-4-5-6-7-8-9-10-11-12-13-17-18-16(14-19-17)15(2)3/h14-15H,4-13H2,1-3H3
InChIKeyOHXYEMCTPBKATM-UHFFFAOYSA-N
XLogP6.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.51
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-undecyl-1,3-thiazole?
The IUPAC name of 4-propan-2-yl-2-undecyl-1,3-thiazole (CID 122184890) is 4-propan-2-yl-2-undecyl-1,3-thiazole.
What is the SMILES notation for 4-propan-2-yl-2-undecyl-1,3-thiazole?
The canonical SMILES for 4-propan-2-yl-2-undecyl-1,3-thiazole is CCCCCCCCCCCc1nc(C(C)C)cs1.
What is the InChIKey of 4-propan-2-yl-2-undecyl-1,3-thiazole?
The InChIKey is OHXYEMCTPBKATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NS/c1-4-5-6-7-8-9-10-11-12-13-17-18-16(14-19-17)15(2)3/h14-15H,4-13H2,1-3H3.
What are the key properties of 4-propan-2-yl-2-undecyl-1,3-thiazole?
4-propan-2-yl-2-undecyl-1,3-thiazole has a molecular weight of 281.51 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-undecyl-1,3-thiazole is sourced from PubChem (CID 122184890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).