4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

C22H19N3O3S2 — CID 67849853

IUPAC4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2ccc(OC[C@H]3CCCN3c3nc4ccccc4s3)cc2)C(=O)S1
InChIInChI=1S/C22H19N3O3S2/c26-20-18(24-22(27)30-20)12-14-7-9-16(10-8-14)28-13-15-4-3-11-25(15)21-23-17-5-1-2-6-19(17)29-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,27)/t15-/m1/s1
InChIKeyLKELNFKMIZSDTB-OAHLLOKOSA-N
MW437.55 g/mol
LogP4.67
Rot. Bonds5

About 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione

4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67849853) has the molecular formula C22H19N3O3S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID67849853
Molecular FormulaC22H19N3O3S2
Molecular Weight437.55 g/mol
Exact Mass437.09
IUPAC Name4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2ccc(OC[C@H]3CCCN3c3nc4ccccc4s3)cc2)C(=O)S1
InChIInChI=1S/C22H19N3O3S2/c26-20-18(24-22(27)30-20)12-14-7-9-16(10-8-14)28-13-15-4-3-11-25(15)21-23-17-5-1-2-6-19(17)29-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,27)/t15-/m1/s1
InChIKeyLKELNFKMIZSDTB-OAHLLOKOSA-N
XLogP4.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.67
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 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67849853) is 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione is O=C1NC(=Cc2ccc(OC[C@H]3CCCN3c3nc4ccccc4s3)cc2)C(=O)S1.
What is the InChIKey of 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is LKELNFKMIZSDTB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19N3O3S2/c26-20-18(24-22(27)30-20)12-14-7-9-16(10-8-14)28-13-15-4-3-11-25(15)21-23-17-5-1-2-6-19(17)29-21/h1-2,5-10,12,15H,3-4,11,13H2,(H,24,27)/t15-/m1/s1.
What are the key properties of 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 437.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2R)-1-(1,3-benzothiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67849853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).