methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C20H20N2O3S2 — CID 3429349

IUPACmethyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)SC1=S
InChIInChI=1S/C20H20N2O3S2/c1-5-21-18(23)17(27-20(21)26)11-15-9-12(2)22(13(15)3)16-8-6-7-14(10-16)19(24)25-4/h6-11H,5H2,1-4H3
InChIKeyNBFDMRZCAZCSKU-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.10
Rot. Bonds4

About methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 3429349) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
PubChem CID3429349
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Namemethyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
SMILESCCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)SC1=S
InChIInChI=1S/C20H20N2O3S2/c1-5-21-18(23)17(27-20(21)26)11-15-9-12(2)22(13(15)3)16-8-6-7-14(10-16)19(24)25-4/h6-11H,5H2,1-4H3
InChIKeyNBFDMRZCAZCSKU-UHFFFAOYSA-N
XLogP4.10
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 6035223
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4291838
methyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126110337
methyl 3-[3-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126017475
methyl 3-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126214674
methyl 3-[3-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6025518
3-[2,5-dimethyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 17186154
5-[[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4041656
(5E)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872088
ethyl 3-[3-[(E)-[2,4-dioxo-3-(2-oxo-2-propan-2-yloxyethyl)-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126114809
methyl 3-[3-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126007209
methyl 4-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-1-ethyl-2-methyl-5-oxopyrrole-3-carboxylate
CID 4014473

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 3429349) is methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCN1C(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)OC)c3)c2C)SC1=S.
What is the InChIKey of methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
The InChIKey is NBFDMRZCAZCSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-5-21-18(23)17(27-20(21)26)11-15-9-12(2)22(13(15)3)16-8-6-7-14(10-16)19(24)25-4/h6-11H,5H2,1-4H3.
What are the key properties of methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?
methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 400.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 3429349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).