methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate

C22H20FN3O3S — CID 98202119

IUPACmethyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O
InChIInChI=1S/C22H20FN3O3S/c1-29-20(27)12-19-21(28)26(22(30-19)25-16-5-3-2-4-6-16)10-9-14-13-24-18-11-15(23)7-8-17(14)18/h2-8,11,13,19,24H,9-10,12H2,1H3/b25-22-/t19-/m0/s1
InChIKeyNQFYLORMCOORIQ-NWIBBQCFSA-N
MW425.49 g/mol
LogP4.04
Rot. Bonds6

About methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate

methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate (PubChem CID 98202119) has the molecular formula C22H20FN3O3S and a molecular weight of 425.49 g/mol. Its IUPAC name is methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
PubChem CID98202119
Molecular FormulaC22H20FN3O3S
Molecular Weight425.49 g/mol
Exact Mass425.12
IUPAC Namemethyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
SMILESCOC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O
InChIInChI=1S/C22H20FN3O3S/c1-29-20(27)12-19-21(28)26(22(30-19)25-16-5-3-2-4-6-16)10-9-14-13-24-18-11-15(23)7-8-17(14)18/h2-8,11,13,19,24H,9-10,12H2,1H3/b25-22-/t19-/m0/s1
InChIKeyNQFYLORMCOORIQ-NWIBBQCFSA-N
XLogP4.04
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluorophenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 4966398
N-(3-acetylphenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(4-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
CID 3686521
N-methyl-2-[(5S)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 28748359
2-[(5S)-3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(2-phenylethyl)acetamide
CID 41242533
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetic acid
CID 7176491
2-[3-[2-(3,4-diethoxyphenyl)ethyl]-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-fluorophenyl)acetamide
CID 4544454
N-ethyl-2-[(5R)-4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 7318828
(2E)-2-[3-[2-(1H-indol-3-yl)ethyl]-2-(3-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]acetic acid
CID 6223505
2-[(5S)-3-ethyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate
CID 7176490
N-(4-methoxyphenyl)-2-[4-oxo-2-phenylimino-3-(3-phenylpropyl)-1,3-thiazolidin-5-yl]acetamide
CID 3458943
2-[3-[2-(5-chloro-1H-indol-3-yl)ethyl]-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]-N-phenylacetamide
CID 4874415
2-[(5S)-3-(3-methoxypropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]-N-(4-methylphenyl)acetamide
CID 8715689

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate?
The IUPAC name of methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate (CID 98202119) is methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate?
The canonical SMILES for methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate is COC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2c[nH]c3cc(F)ccc23)C1=O.
What is the InChIKey of methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate?
The InChIKey is NQFYLORMCOORIQ-NWIBBQCFSA-N. The full InChI is InChI=1S/C22H20FN3O3S/c1-29-20(27)12-19-21(28)26(22(30-19)25-16-5-3-2-4-6-16)10-9-14-13-24-18-11-15(23)7-8-17(14)18/h2-8,11,13,19,24H,9-10,12H2,1H3/b25-22-/t19-/m0/s1.
What are the key properties of methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate?
methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate has a molecular weight of 425.49 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5S)-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetate is sourced from PubChem (CID 98202119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).