methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate

C18H20N2O5S — CID 51896508

IUPACmethyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2N2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-25-17(23)12-8-6-11(7-9-12)16(22)19-13-4-2-3-5-14(13)20-15(21)10-26-18(20)24/h6-9,13-14H,2-5,10H2,1H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyNWKHKXOEEDHSCN-ZIAGYGMSSA-N
MW376.43 g/mol
LogP2.21
Rot. Bonds4

About methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate

methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate (PubChem CID 51896508) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate
PubChem CID51896508
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Namemethyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2N2C(=O)CSC2=O)cc1
InChIInChI=1S/C18H20N2O5S/c1-25-17(23)12-8-6-11(7-9-12)16(22)19-13-4-2-3-5-14(13)20-15(21)10-26-18(20)24/h6-9,13-14H,2-5,10H2,1H3,(H,19,22)/t13-,14-/m1/s1
InChIKeyNWKHKXOEEDHSCN-ZIAGYGMSSA-N
XLogP2.21
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate with MolForge

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Related Compounds

N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-methylbenzamide
CID 35569340
N-[(1S,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 35569327
N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-6-oxo-1H-pyridine-3-carboxamide
CID 51896530
N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-(imidazol-1-ylmethyl)benzamide
CID 51896556
N-[(1S,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-oxochromene-3-carboxamide
CID 35569569
methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
CID 97350843
3-(2-chlorophenyl)-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 51896602
N-[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-5-(furan-2-yl)-1,2-oxazole-3-carboxamide
CID 51896540
6-chloro-N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-oxochromene-2-carboxamide
CID 35569593
N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-2-indol-1-ylacetamide
CID 51896526
methyl 4-[3-(2,4-dioxo-1,3-thiazolidin-3-yl)pyrrolidin-1-yl]sulfonylbenzoate
CID 86265731
N-[(1R,2S)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]-4-ethylbenzenesulfonamide
CID 35569452

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate (CID 51896508) is methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2N2C(=O)CSC2=O)cc1.
What is the InChIKey of methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate?
The InChIKey is NWKHKXOEEDHSCN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-25-17(23)12-8-6-11(7-9-12)16(22)19-13-4-2-3-5-14(13)20-15(21)10-26-18(20)24/h6-9,13-14H,2-5,10H2,1H3,(H,19,22)/t13-,14-/m1/s1.
What are the key properties of methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate?
methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate has a molecular weight of 376.43 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,2R)-2-(2,4-dioxo-1,3-thiazolidin-3-yl)cyclohexyl]carbamoyl]benzoate is sourced from PubChem (CID 51896508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).