(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

C22H25ClN2O5S — CID 6581378

IUPAC(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIInChI=1S/C22H25ClN2O5S/c1-3-4-9-28-11-14-10-22(18(26)29-14)13-21(2,30-19(22)27)17-12-31-20(25-17)24-16-8-6-5-7-15(16)23/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H,24,25)/t14-,21+,22+/m1/s1
InChIKeyKLMBBVAVZZZREW-GBSMKCJWSA-N
MW464.97 g/mol
LogP4.82
Rot. Bonds8

About (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione

(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (PubChem CID 6581378) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.

Molecular Properties

Compound Name(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
PubChem CID6581378
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Name(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione
SMILESCCCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1
InChIInChI=1S/C22H25ClN2O5S/c1-3-4-9-28-11-14-10-22(18(26)29-14)13-21(2,30-19(22)27)17-12-31-20(25-17)24-16-8-6-5-7-15(16)23/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H,24,25)/t14-,21+,22+/m1/s1
InChIKeyKLMBBVAVZZZREW-GBSMKCJWSA-N
XLogP4.82
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 54.82
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 (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The IUPAC name of (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione (CID 6581378) is (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione.
What is the SMILES notation for (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The canonical SMILES for (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is CCCCOC[C@H]1C[C@]2(C[C@@](C)(c3csc(Nc4ccccc4Cl)n3)OC2=O)C(=O)O1.
What is the InChIKey of (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
The InChIKey is KLMBBVAVZZZREW-GBSMKCJWSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-3-4-9-28-11-14-10-22(18(26)29-14)13-21(2,30-19(22)27)17-12-31-20(25-17)24-16-8-6-5-7-15(16)23/h5-8,12,14H,3-4,9-11,13H2,1-2H3,(H,24,25)/t14-,21+,22+/m1/s1.
What are the key properties of (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione?
(3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione has a molecular weight of 464.97 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R)-8-(butoxymethyl)-3-[2-(2-chloroanilino)-1,3-thiazol-4-yl]-3-methyl-2,7-dioxaspiro[4.4]nonane-1,6-dione is sourced from PubChem (CID 6581378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).