methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C22H25N3O3S — CID 17038481

IUPACmethyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H25N3O3S/c1-28-20(26)13-19-21(27)25(22(29-19)24-16-7-3-2-4-8-16)12-11-15-14-23-18-10-6-5-9-17(15)18/h5-6,9-10,13-14,16,23H,2-4,7-8,11-12H2,1H3/b19-13+,24-22-
InChIKeyBKGGVTJSOOXJKG-XFKFKZEQSA-N
MW411.53 g/mol
LogP4.03
Rot. Bonds5

About methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 17038481) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID17038481
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Namemethyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O
InChIInChI=1S/C22H25N3O3S/c1-28-20(26)13-19-21(27)25(22(29-19)24-16-7-3-2-4-8-16)12-11-15-14-23-18-10-6-5-9-17(15)18/h5-6,9-10,13-14,16,23H,2-4,7-8,11-12H2,1H3/b19-13+,24-22-
InChIKeyBKGGVTJSOOXJKG-XFKFKZEQSA-N
XLogP4.03
TPSA74.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 1491428
(2Z,5Z)-5-[(1-methyl-1H-indol-3-yl)methylidene]-2-[(3-methylphenyl)imino]-1,3-thiazolidin-4-one
CID 135444340
(5Z)-2-(3,4-dimethylanilino)-5-[(1-methylindol-3-yl)methylidene]-1,3-thiazol-4-one
CID 135478946
2-Acetylamino-3-(1H-indol-3-yl)-acrylic acid methyl ester
CID 5291579
3-ethyl-2-(ethylimino)-5-[(1-ethyl-1H-indol-3-yl)methylene]-1,3-thiazolidin-4-one
CID 1737254
[3-({3-methyl-2-[(4-methylphenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}methyl)-1H-indol-1-yl]acetic acid
CID 1813404
N-(2-(1H-indol-3-yl)ethyl)-5-oxo-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 3653627
N-(2-fluorophenyl)-2-[3-[2-(1H-indol-3-yl)ethyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-yl]acetamide
CID 4966398
N-[2-(1H-indol-3-yl)ethyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5146197
methyl 2-(acetylamino)-3-(1H-indol-3-yl)acrylate
CID 5390934
methyl 3-[(Z)-(dimethylamino)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-5-methyl-2-oxo-1,2-dihydro-3H-pyrrole-4-carboxylate
CID 5525375
(E)-4-[2-(1H-indol-3-yl)-2,3-dihydroindol-1-yl]-2-methyl-4-oxobut-2-enoic acid
CID 5996616

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 17038481) is methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O.
What is the InChIKey of methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is BKGGVTJSOOXJKG-XFKFKZEQSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-28-20(26)13-19-21(27)25(22(29-19)24-16-7-3-2-4-8-16)12-11-15-14-23-18-10-6-5-9-17(15)18/h5-6,9-10,13-14,16,23H,2-4,7-8,11-12H2,1H3/b19-13+,24-22-.
What are the key properties of methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 411.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-cyclohexylimino-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 17038481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).