1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione

C20H28N2O2S3 — CID 157156570

IUPAC1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCCCC(=O)CS
InChIInChI=1S/C20H28N2O2S3/c1-14(2)12-17-18(22-20(27-17)19-21-10-11-26-19)16(24)9-7-5-3-4-6-8-15(23)13-25/h10-11,14,25H,3-9,12-13H2,1-2H3
InChIKeyALWLLMSGDSDJPW-UHFFFAOYSA-N
MW424.66 g/mol
LogP5.88
Rot. Bonds13

About 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione

1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione (PubChem CID 157156570) has the molecular formula C20H28N2O2S3 and a molecular weight of 424.66 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione
PubChem CID157156570
Molecular FormulaC20H28N2O2S3
Molecular Weight424.66 g/mol
Exact Mass424.13
IUPAC Name1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCCCC(=O)CS
InChIInChI=1S/C20H28N2O2S3/c1-14(2)12-17-18(22-20(27-17)19-21-10-11-26-19)16(24)9-7-5-3-4-6-8-15(23)13-25/h10-11,14,25H,3-9,12-13H2,1-2H3
InChIKeyALWLLMSGDSDJPW-UHFFFAOYSA-N
XLogP5.88
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.66
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione?
The IUPAC name of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione (CID 157156570) is 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione.
What is the SMILES notation for 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione?
The canonical SMILES for 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione is CC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCCCC(=O)CS.
What is the InChIKey of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione?
The InChIKey is ALWLLMSGDSDJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S3/c1-14(2)12-17-18(22-20(27-17)19-21-10-11-26-19)16(24)9-7-5-3-4-6-8-15(23)13-25/h10-11,14,25H,3-9,12-13H2,1-2H3.
What are the key properties of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione?
1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione has a molecular weight of 424.66 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-10-sulfanyldecane-1,9-dione is sourced from PubChem (CID 157156570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).