5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione

C27H34ClNO7S2 — CID 59331465

IUPAC5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ncc(COC3CCCCO3)s2)cc1Cl
InChIInChI=1S/C27H34ClNO7S2/c1-38(32,33)25-8-5-19(15-22(25)28)21(14-18-9-12-34-13-10-18)23(30)6-7-24(31)27-29-16-20(37-27)17-36-26-4-2-3-11-35-26/h5,8,15-16,18,21,26H,2-4,6-7,9-14,17H2,1H3
InChIKeyWYMRENOLPACNHB-UHFFFAOYSA-N
MW584.16 g/mol
LogP5.38
Rot. Bonds12

About 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione

5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione (PubChem CID 59331465) has the molecular formula C27H34ClNO7S2 and a molecular weight of 584.16 g/mol. Its IUPAC name is 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione.

Molecular Properties

Compound Name5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
PubChem CID59331465
Molecular FormulaC27H34ClNO7S2
Molecular Weight584.16 g/mol
Exact Mass583.15
IUPAC Name5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
SMILESCS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ncc(COC3CCCCO3)s2)cc1Cl
InChIInChI=1S/C27H34ClNO7S2/c1-38(32,33)25-8-5-19(15-22(25)28)21(14-18-9-12-34-13-10-18)23(30)6-7-24(31)27-29-16-20(37-27)17-36-26-4-2-3-11-35-26/h5,8,15-16,18,21,26H,2-4,6-7,9-14,17H2,1H3
InChIKeyWYMRENOLPACNHB-UHFFFAOYSA-N
XLogP5.38
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
The IUPAC name of 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione (CID 59331465) is 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione.
What is the SMILES notation for 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
The canonical SMILES for 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione is CS(=O)(=O)c1ccc(C(CC2CCOCC2)C(=O)CCC(=O)c2ncc(COC3CCCCO3)s2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
The InChIKey is WYMRENOLPACNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO7S2/c1-38(32,33)25-8-5-19(15-22(25)28)21(14-18-9-12-34-13-10-18)23(30)6-7-24(31)27-29-16-20(37-27)17-36-26-4-2-3-11-35-26/h5,8,15-16,18,21,26H,2-4,6-7,9-14,17H2,1H3.
What are the key properties of 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione has a molecular weight of 584.16 g/mol, XLogP of 5.38, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione is sourced from PubChem (CID 59331465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).