4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole

C30H52N2S2 — CID 141353675

IUPAC4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
SMILESCCCCCCCCCCCCc1csc(-c2nc(CCCCCCCCCCCC)cs2)n1
InChIInChI=1S/C30H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-33-29(31-27)30-32-28(26-34-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyNKOSSFAOBYBICC-UHFFFAOYSA-N
MW504.89 g/mol
LogP11.19
Rot. Bonds23

About 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole

4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole (PubChem CID 141353675) has the molecular formula C30H52N2S2 and a molecular weight of 504.89 g/mol. Its IUPAC name is 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
PubChem CID141353675
Molecular FormulaC30H52N2S2
Molecular Weight504.89 g/mol
Exact Mass504.36
IUPAC Name4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole
SMILESCCCCCCCCCCCCc1csc(-c2nc(CCCCCCCCCCCC)cs2)n1
InChIInChI=1S/C30H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-33-29(31-27)30-32-28(26-34-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3
InChIKeyNKOSSFAOBYBICC-UHFFFAOYSA-N
XLogP11.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole?
The IUPAC name of 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole (CID 141353675) is 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole?
The canonical SMILES for 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole is CCCCCCCCCCCCc1csc(-c2nc(CCCCCCCCCCCC)cs2)n1.
What is the InChIKey of 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole?
The InChIKey is NKOSSFAOBYBICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N2S2/c1-3-5-7-9-11-13-15-17-19-21-23-27-25-33-29(31-27)30-32-28(26-34-30)24-22-20-18-16-14-12-10-8-6-4-2/h25-26H,3-24H2,1-2H3.
What are the key properties of 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole?
4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole has a molecular weight of 504.89 g/mol, XLogP of 11.19, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2-(4-dodecyl-1,3-thiazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 141353675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).