(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C20H15N3O4S — CID 118090310

IUPAC(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCOc2cc(-c3cncc4cc(/C=C5\SC(=O)NC5=O)oc34)ccc21
InChIInChI=1S/C20H15N3O4S/c1-23-4-5-26-16-7-11(2-3-15(16)23)14-10-21-9-12-6-13(27-18(12)14)8-17-19(24)22-20(25)28-17/h2-3,6-10H,4-5H2,1H3,(H,22,24,25)/b17-8-
InChIKeyKZPFKXGSJXMFLR-IUXPMGMMSA-N
MW393.42 g/mol
LogP3.65
Rot. Bonds2

About (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 118090310) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID118090310
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN1CCOc2cc(-c3cncc4cc(/C=C5\SC(=O)NC5=O)oc34)ccc21
InChIInChI=1S/C20H15N3O4S/c1-23-4-5-26-16-7-11(2-3-15(16)23)14-10-21-9-12-6-13(27-18(12)14)8-17-19(24)22-20(25)28-17/h2-3,6-10H,4-5H2,1H3,(H,22,24,25)/b17-8-
InChIKeyKZPFKXGSJXMFLR-IUXPMGMMSA-N
XLogP3.65
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.65
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-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 118090310) is (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CN1CCOc2cc(-c3cncc4cc(/C=C5\SC(=O)NC5=O)oc34)ccc21.
What is the InChIKey of (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KZPFKXGSJXMFLR-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-23-4-5-26-16-7-11(2-3-15(16)23)14-10-21-9-12-6-13(27-18(12)14)8-17-19(24)22-20(25)28-17/h2-3,6-10H,4-5H2,1H3,(H,22,24,25)/b17-8-.
What are the key properties of (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[7-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)furo[3,2-c]pyridin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 118090310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).