1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one

C18H26N2OS3 — CID 149555393

IUPAC1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one
SMILESCC(C)CC1=C(N=C(S1)C2=NC=CS2)C(=O)CCCCCCCS
InChIInChI=1S/C18H26N2OS3/c1-13(2)12-15-16(14(21)8-6-4-3-5-7-10-22)20-18(24-15)17-19-9-11-23-17/h9,11,13,22H,3-8,10,12H2,1-2H3
InChIKeyZRDURLDJZCDRSF-UHFFFAOYSA-N
MW382.60 g/mol
LogP5.70
Rot. Bonds11

About 1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one

1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one (PubChem CID 149555393) has the molecular formula C18H26N2OS3 and a molecular weight of 382.60 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one.

Molecular Properties

Compound Name1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one
PubChem CID149555393
Molecular FormulaC18H26N2OS3
Molecular Weight382.60 g/mol
Exact Mass382.12
IUPAC Name1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one
SMILESCC(C)CC1=C(N=C(S1)C2=NC=CS2)C(=O)CCCCCCCS
InChIInChI=1S/C18H26N2OS3/c1-13(2)12-15-16(14(21)8-6-4-3-5-7-10-22)20-18(24-15)17-19-9-11-23-17/h9,11,13,22H,3-8,10,12H2,1-2H3
InChIKeyZRDURLDJZCDRSF-UHFFFAOYSA-N
XLogP5.70
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity381

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.60
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-sulfanyloctan-1-one?
The IUPAC name of 1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one (CID 149555393) is 1-[5-(2-methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one.
What is the SMILES notation for 1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one?
The canonical SMILES for 1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one is CC(C)CC1=C(N=C(S1)C2=NC=CS2)C(=O)CCCCCCCS.
What is the InChIKey of 1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one?
The InChIKey is ZRDURLDJZCDRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS3/c1-13(2)12-15-16(14(21)8-6-4-3-5-7-10-22)20-18(24-15)17-19-9-11-23-17/h9,11,13,22H,3-8,10,12H2,1-2H3.
What are the key properties of 1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one?
1-[5-(2-Methylpropyl)-2-(1,3-thiazol-2-yl)-1,3-thiazol-4-yl]-8-sulfanyloctan-1-one has a molecular weight of 382.60 g/mol, XLogP of 5.70, 11 rotatable bonds, 1 hydrogen bond donors, and 6 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-sulfanyloctan-1-one is sourced from PubChem (CID 149555393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).