(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C18H25NO4S — CID 78818907

IUPAC(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCC1CCCCC1OC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C18H25NO4S/c1-2-14-6-3-4-7-17(14)23-18(20)15-8-10-16(11-9-15)19-12-5-13-24(19,21)22/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyCKKRPVLBMPYFND-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.35
Rot. Bonds4

About (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 78818907) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID78818907
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCC1CCCCC1OC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C18H25NO4S/c1-2-14-6-3-4-7-17(14)23-18(20)15-8-10-16(11-9-15)19-12-5-13-24(19,21)22/h8-11,14,17H,2-7,12-13H2,1H3
InChIKeyCKKRPVLBMPYFND-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-ethylcyclohexyl) 4-methylbenzoate
CID 577069
[(E)-pent-2-enyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 60554605
(2-ethylcyclohexyl) 4-(2-oxoimidazolidin-1-yl)benzoate
CID 78831748
[(3S)-2-oxooxolan-3-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 94577061
(4-ethylphenyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 134030266
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099171
(2-ethylcyclohexyl) 4-(methylsulfonylmethyl)benzoate
CID 86975743
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethylbenzamide
CID 51246187
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethoxybenzamide
CID 18169101
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099184
(1-propyltetrazol-5-yl)methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18275889
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442446

Frequently Asked Questions

What is the IUPAC name of (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 78818907) is (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CCC1CCCCC1OC(=O)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is CKKRPVLBMPYFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-2-14-6-3-4-7-17(14)23-18(20)15-8-10-16(11-9-15)19-12-5-13-24(19,21)22/h8-11,14,17H,2-7,12-13H2,1H3.
What are the key properties of (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
(2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 351.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohexyl) 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 78818907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).