methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate

C18H31NO3S — CID 42729761

IUPACmethyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCC(=O)N1C(C(=O)OC)CSC1C1CCCCC1
InChIInChI=1S/C18H31NO3S/c1-3-4-5-9-12-16(20)19-15(18(21)22-2)13-23-17(19)14-10-7-6-8-11-14/h14-15,17H,3-13H2,1-2H3
InChIKeyNVSXGGCPNBZSRH-UHFFFAOYSA-N
MW341.52 g/mol
LogP3.98
Rot. Bonds7

About methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate

methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate (PubChem CID 42729761) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate
PubChem CID42729761
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC Namemethyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCC(=O)N1C(C(=O)OC)CSC1C1CCCCC1
InChIInChI=1S/C18H31NO3S/c1-3-4-5-9-12-16(20)19-15(18(21)22-2)13-23-17(19)14-10-7-6-8-11-14/h14-15,17H,3-13H2,1-2H3
InChIKeyNVSXGGCPNBZSRH-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-cyclohexyl-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42658122
methyl (2S)-1-hexadecanoylpyrrolidine-2-carboxylate
CID 129080008
diethyl 3-decanoyl-1,3-thiazolidine-2,4-dicarboxylate
CID 89483188
butyl 3-(4-chlorobenzoyl)-2-cyclohexyl-1,3-thiazolidine-4-carboxylate
CID 42729805
methyl 1-(2-oxononanoyl)piperidine-2-carboxylate
CID 146178879
methyl 2-cyclohexyl-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42729759
methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729354
3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
(2S,4S)-3-benzoyl-2-cyclohexyl-N-pentyl-1,3-thiazolidine-4-carboxamide
CID 7355982
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
azane;cyclohexylcyclohexane;dodecanoic acid
CID 173305260

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate (CID 42729761) is methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate is CCCCCCC(=O)N1C(C(=O)OC)CSC1C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is NVSXGGCPNBZSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-3-4-5-9-12-16(20)19-15(18(21)22-2)13-23-17(19)14-10-7-6-8-11-14/h14-15,17H,3-13H2,1-2H3.
What are the key properties of methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate?
methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 341.52 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).