3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

C23H27ClN2O5S — CID 4673893

IUPAC3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIInChI=1S/C23H27ClN2O5S/c1-3-4-7-10-29-12-15-11-23(19(27)30-15)14-22(2,31-20(23)28)18-13-32-21(26-18)25-17-9-6-5-8-16(17)24/h5-6,8-9,13,15H,3-4,7,10-12,14H2,1-2H3,(H,25,26)
InChIKeyJXCHTTSTLBHUOM-UHFFFAOYSA-N
MW479.00 g/mol
LogP5.21
Rot. Bonds9

About 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 4673893) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID4673893
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIInChI=1S/C23H27ClN2O5S/c1-3-4-7-10-29-12-15-11-23(19(27)30-15)14-22(2,31-20(23)28)18-13-32-21(26-18)25-17-9-6-5-8-16(17)24/h5-6,8-9,13,15H,3-4,7,10-12,14H2,1-2H3,(H,25,26)
InChIKeyJXCHTTSTLBHUOM-UHFFFAOYSA-N
XLogP5.21
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.00
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 4673893) is 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCCCOCC1CC2(CC(C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1.
What is the InChIKey of 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is JXCHTTSTLBHUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-3-4-7-10-29-12-15-11-23(19(27)30-15)14-22(2,31-20(23)28)18-13-32-21(26-18)25-17-9-6-5-8-16(17)24/h5-6,8-9,13,15H,3-4,7,10-12,14H2,1-2H3,(H,25,26).
What are the key properties of 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione?
3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 479.00 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-8-(pentoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 4673893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).