(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H15N3O4S2 — CID 126203477

IUPAC(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S2/c1-10-4-5-11(2)18(10)19-16(21)15(26-17(19)25)9-12-6-7-14(24-3)13(8-12)20(22)23/h4-9H,1-3H3/b15-9+
InChIKeyZTWXFDLIPFYKNU-OQLLNIDSSA-N
MW389.46 g/mol
LogP3.56
Rot. Bonds4

About (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126203477) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID126203477
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N3O4S2/c1-10-4-5-11(2)18(10)19-16(21)15(26-17(19)25)9-12-6-7-14(24-3)13(8-12)20(22)23/h4-9H,1-3H3/b15-9+
InChIKeyZTWXFDLIPFYKNU-OQLLNIDSSA-N
XLogP3.56
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126204201
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126207284
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126350239
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126213866
2-[4-[(Z)-[3-(2,5-dimethylpyrrol-1-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 126210834
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126206540
(5E)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345299
methyl 6-[(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19196013
(5Z)-3-(2,5-dimethylpyrrol-1-yl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354410
(5Z)-5-[(4-methoxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1305962

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126203477) is (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ZTWXFDLIPFYKNU-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-10-4-5-11(2)18(10)19-16(21)15(26-17(19)25)9-12-6-7-14(24-3)13(8-12)20(22)23/h4-9H,1-3H3/b15-9+.
What are the key properties of (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 389.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2,5-dimethylpyrrol-1-yl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126203477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).