(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C17H15N3O5S — CID 126137806

IUPAC(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C17H15N3O5S/c1-25-9-8-19-16(21)15(26-17(19)22)11-13-6-3-7-18(13)12-4-2-5-14(10-12)20(23)24/h2-7,10-11H,8-9H2,1H3/b15-11+
InChIKeyIRABYKBBVVAZKE-RVDMUPIBSA-N
MW373.39 g/mol
LogP3.07
Rot. Bonds6

About (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126137806) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126137806
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOCCN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C17H15N3O5S/c1-25-9-8-19-16(21)15(26-17(19)22)11-13-6-3-7-18(13)12-4-2-5-14(10-12)20(23)24/h2-7,10-11H,8-9H2,1H3/b15-11+
InChIKeyIRABYKBBVVAZKE-RVDMUPIBSA-N
XLogP3.07
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791
(5Z)-3-[(2-chlorophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6511124
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147157
N-(4-methoxyphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126180495
(5E)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126133114
(5E)-3-(3-methoxypropyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126242035
(5Z)-3-[(4-methoxyphenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2266856
(5Z)-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124548973
N-(3-methylphenyl)-2-[(5Z)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126164376
5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334695
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126137806) is (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is COCCN1C(=O)S/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is IRABYKBBVVAZKE-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-25-9-8-19-16(21)15(26-17(19)22)11-13-6-3-7-18(13)12-4-2-5-14(10-12)20(23)24/h2-7,10-11H,8-9H2,1H3/b15-11+.
What are the key properties of (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 373.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126137806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).