methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate

C25H31NO3S — CID 42727813

IUPACmethyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCCc1ccc(C(=O)N2C(CCc3ccccc3)SCC2C(=O)OC)cc1
InChIInChI=1S/C25H31NO3S/c1-3-4-6-9-20-12-15-21(16-13-20)24(27)26-22(25(28)29-2)18-30-23(26)17-14-19-10-7-5-8-11-19/h5,7-8,10-13,15-16,22-23H,3-4,6,9,14,17-18H2,1-2H3
InChIKeyDVQMNAPBCCWUSX-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.11
Rot. Bonds9

About methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate

methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate (PubChem CID 42727813) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
PubChem CID42727813
Molecular FormulaC25H31NO3S
Molecular Weight425.59 g/mol
Exact Mass425.20
IUPAC Namemethyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
SMILESCCCCCc1ccc(C(=O)N2C(CCc3ccccc3)SCC2C(=O)OC)cc1
InChIInChI=1S/C25H31NO3S/c1-3-4-6-9-20-12-15-21(16-13-20)24(27)26-22(25(28)29-2)18-30-23(26)17-14-19-10-7-5-8-11-19/h5,7-8,10-13,15-16,22-23H,3-4,6,9,14,17-18H2,1-2H3
InChIKeyDVQMNAPBCCWUSX-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.11
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

methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
methyl 2-(2-phenylethyl)-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42727810
methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729361
methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729383
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
2-pentyl-N-(2-phenylethyl)-3-(3,4,5-trimethoxybenzoyl)-1,3-thiazolidine-4-carboxamide
CID 42744456
methyl 2-pentyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729353
3-benzoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 42744256
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
3-[4-(aminomethyl)benzoyl]-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 63791131
2-methylpropyl 3-(4-butylbenzoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 3561416

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate (CID 42727813) is methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate is CCCCCc1ccc(C(=O)N2C(CCc3ccccc3)SCC2C(=O)OC)cc1.
What is the InChIKey of methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate?
The InChIKey is DVQMNAPBCCWUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-3-4-6-9-20-12-15-21(16-13-20)24(27)26-22(25(28)29-2)18-30-23(26)17-14-19-10-7-5-8-11-19/h5,7-8,10-13,15-16,22-23H,3-4,6,9,14,17-18H2,1-2H3.
What are the key properties of methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate?
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42727813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).