1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione

C18H24N2O2S3 — CID 158028932

IUPAC1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)CS
InChIInChI=1S/C18H24N2O2S3/c1-12(2)10-15-16(20-18(25-15)17-19-8-9-24-17)14(22)7-5-3-4-6-13(21)11-23/h8-9,12,23H,3-7,10-11H2,1-2H3
InChIKeyWWFRCUQMCSGUHA-UHFFFAOYSA-N
MW396.60 g/mol
LogP5.10
Rot. Bonds11

About 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione

1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione (PubChem CID 158028932) has the molecular formula C18H24N2O2S3 and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione
PubChem CID158028932
Molecular FormulaC18H24N2O2S3
Molecular Weight396.60 g/mol
Exact Mass396.10
IUPAC Name1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione
SMILESCC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)CS
InChIInChI=1S/C18H24N2O2S3/c1-12(2)10-15-16(20-18(25-15)17-19-8-9-24-17)14(22)7-5-3-4-6-13(21)11-23/h8-9,12,23H,3-7,10-11H2,1-2H3
InChIKeyWWFRCUQMCSGUHA-UHFFFAOYSA-N
XLogP5.10
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.10
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]-8-sulfanyloctane-1,7-dione?
The IUPAC name of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione (CID 158028932) is 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione.
What is the SMILES notation for 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione?
The canonical SMILES for 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione is CC(C)Cc1sc(-c2nccs2)nc1C(=O)CCCCCC(=O)CS.
What is the InChIKey of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione?
The InChIKey is WWFRCUQMCSGUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S3/c1-12(2)10-15-16(20-18(25-15)17-19-8-9-24-17)14(22)7-5-3-4-6-13(21)11-23/h8-9,12,23H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione?
1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctane-1,7-dione has a molecular weight of 396.60 g/mol, XLogP of 5.10, 11 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]-8-sulfanyloctane-1,7-dione is sourced from PubChem (CID 158028932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).