(5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C20H17N3O3S2 — CID 10431756

IUPAC(5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O3S2/c1-23(19-21-15-4-2-3-5-16(15)27-19)10-11-26-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,12H,10-11H2,1H3,(H,22,24,25)/b17-12-
InChIKeyMVAJTSXLFIXXAM-ATVHPVEESA-N
MW411.51 g/mol
LogP4.14
Rot. Bonds6

About (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10431756) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10431756
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name(5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1
InChIInChI=1S/C20H17N3O3S2/c1-23(19-21-15-4-2-3-5-16(15)27-19)10-11-26-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,12H,10-11H2,1H3,(H,22,24,25)/b17-12-
InChIKeyMVAJTSXLFIXXAM-ATVHPVEESA-N
XLogP4.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10431756) is (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1)c1nc2ccccc2s1.
What is the InChIKey of (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MVAJTSXLFIXXAM-ATVHPVEESA-N. The full InChI is InChI=1S/C20H17N3O3S2/c1-23(19-21-15-4-2-3-5-16(15)27-19)10-11-26-14-8-6-13(7-9-14)12-17-18(24)22-20(25)28-17/h2-9,12H,10-11H2,1H3,(H,22,24,25)/b17-12-.
What are the key properties of (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 411.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-[1,3-benzothiazol-2-yl(methyl)amino]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10431756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).