methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate

C21H22N2O3S — CID 143467947

IUPACmethyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-13-5-7-15(8-6-13)14(2)22-20-23-19(25)21(3,27-20)17-11-9-16(10-12-17)18(24)26-4/h5-12,14H,1-4H3,(H,22,23,25)/t14-,21?/m0/s1
InChIKeyRKQXIVAEOJOPPE-YXWRBFHGSA-N
MW382.49 g/mol
LogP3.98
Rot. Bonds4

About methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate

methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate (PubChem CID 143467947) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate
PubChem CID143467947
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Namemethyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate
SMILESCOC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(C)cc3)NC2=O)cc1
InChIInChI=1S/C21H22N2O3S/c1-13-5-7-15(8-6-13)14(2)22-20-23-19(25)21(3,27-20)17-11-9-16(10-12-17)18(24)26-4/h5-12,14H,1-4H3,(H,22,23,25)/t14-,21?/m0/s1
InChIKeyRKQXIVAEOJOPPE-YXWRBFHGSA-N
XLogP3.98
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate with MolForge

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Related Compounds

methyl 4-[5-methyl-4-oxo-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-5-yl]benzoate
CID 135989744
4-[(5R)-2-[(1S)-1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethyl]imino-5-methyl-4-oxo-1,3-thiazolidin-5-yl]benzamide
CID 136595688
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
methyl 4-[(1R)-1-[(3R)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate;methyl 4-[(1R)-1-[(3S)-3-methyl-2,5-dioxopyrrolidin-3-yl]ethyl]benzoate
CID 160944375
(5S)-2-[(1S)-1-(4-fluorophenyl)ethyl]imino-5-methyl-5-pyridin-2-yl-1,3-thiazolidin-4-one
CID 135989261
methyl 4-methylbenzoate tritetrafluoroborate
CID 175179502
(5R)-5-methyl-5-propan-2-yl-2-[(1R)-1-pyridin-4-ylethyl]imino-1,3-thiazolidin-4-one
CID 135989340
N,4-dimethylbenzamide;ethane;methyl 4-methylbenzoate
CID 143418770
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate (CID 143467947) is methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate is COC(=O)c1ccc(C2(C)S/C(=N\[C@@H](C)c3ccc(C)cc3)NC2=O)cc1.
What is the InChIKey of methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate?
The InChIKey is RKQXIVAEOJOPPE-YXWRBFHGSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-13-5-7-15(8-6-13)14(2)22-20-23-19(25)21(3,27-20)17-11-9-16(10-12-17)18(24)26-4/h5-12,14H,1-4H3,(H,22,23,25)/t14-,21?/m0/s1.
What are the key properties of methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate?
methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate has a molecular weight of 382.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-2-[(1S)-1-(4-methylphenyl)ethyl]imino-4-oxo-1,3-thiazolidin-5-yl]benzoate is sourced from PubChem (CID 143467947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).