(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione

C21H20N4O4S2 — CID 135425018

IUPAC(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(CC/N=C3\NS(=O)(=O)c4ccccc43)C2=O)cc1
InChIInChI=1S/C21H20N4O4S2/c1-24(2)15-9-7-14(8-10-15)13-17-20(26)25(21(27)30-17)12-11-22-19-16-5-3-4-6-18(16)31(28,29)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)/b17-13+
InChIKeyNKRZBFUIJCHANP-GHRIWEEISA-N
MW456.55 g/mol
LogP2.53
Rot. Bonds5

About (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 135425018) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID135425018
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2/SC(=O)N(CC/N=C3\NS(=O)(=O)c4ccccc43)C2=O)cc1
InChIInChI=1S/C21H20N4O4S2/c1-24(2)15-9-7-14(8-10-15)13-17-20(26)25(21(27)30-17)12-11-22-19-16-5-3-4-6-18(16)31(28,29)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)/b17-13+
InChIKeyNKRZBFUIJCHANP-GHRIWEEISA-N
XLogP2.53
TPSA99.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione (CID 135425018) is (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2/SC(=O)N(CC/N=C3\NS(=O)(=O)c4ccccc43)C2=O)cc1.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NKRZBFUIJCHANP-GHRIWEEISA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-24(2)15-9-7-14(8-10-15)13-17-20(26)25(21(27)30-17)12-11-22-19-16-5-3-4-6-18(16)31(28,29)23-19/h3-10,13H,11-12H2,1-2H3,(H,22,23)/b17-13+.
What are the key properties of (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 456.55 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 135425018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).