5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one

C20H25ClN2O2S — CID 2868946

IUPAC5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one
SMILESCCCCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C20H25ClN2O2S/c1-3-4-5-6-9-14-12-20(2,25-18(14)24)17-13-26-19(23-17)22-16-11-8-7-10-15(16)21/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,23)
InChIKeyLELSJHVJXZQDIX-UHFFFAOYSA-N
MW392.95 g/mol
LogP6.29
Rot. Bonds8

About 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one

5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one (PubChem CID 2868946) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one.

Molecular Properties

Compound Name5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one
PubChem CID2868946
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC Name5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one
SMILESCCCCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O
InChIInChI=1S/C20H25ClN2O2S/c1-3-4-5-6-9-14-12-20(2,25-18(14)24)17-13-26-19(23-17)22-16-11-8-7-10-15(16)21/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,23)
InChIKeyLELSJHVJXZQDIX-UHFFFAOYSA-N
XLogP6.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.95
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one?
The IUPAC name of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one (CID 2868946) is 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one.
What is the SMILES notation for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one?
The canonical SMILES for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one is CCCCCCC1CC(C)(c2csc(Nc3ccccc3Cl)n2)OC1=O.
What is the InChIKey of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one?
The InChIKey is LELSJHVJXZQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-3-4-5-6-9-14-12-20(2,25-18(14)24)17-13-26-19(23-17)22-16-11-8-7-10-15(16)21/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3,(H,22,23).
What are the key properties of 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one?
5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one has a molecular weight of 392.95 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-hexyl-5-methyloxolan-2-one is sourced from PubChem (CID 2868946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).