4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione

C17H13N3O2S2 — CID 67661749

IUPAC4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCc1nc(Cn2ccc3c(C=C4NC(=O)SC4=O)cccc32)cs1
InChIInChI=1S/C17H13N3O2S2/c1-10-18-12(9-23-10)8-20-6-5-13-11(3-2-4-15(13)20)7-14-16(21)24-17(22)19-14/h2-7,9H,8H2,1H3,(H,19,22)
InChIKeyMWMYWYYNAOTNSX-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.78
Rot. Bonds3

About 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione

4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67661749) has the molecular formula C17H13N3O2S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID67661749
Molecular FormulaC17H13N3O2S2
Molecular Weight355.44 g/mol
Exact Mass355.04
IUPAC Name4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESCc1nc(Cn2ccc3c(C=C4NC(=O)SC4=O)cccc32)cs1
InChIInChI=1S/C17H13N3O2S2/c1-10-18-12(9-23-10)8-20-6-5-13-11(3-2-4-15(13)20)7-14-16(21)24-17(22)19-14/h2-7,9H,8H2,1H3,(H,19,22)
InChIKeyMWMYWYYNAOTNSX-UHFFFAOYSA-N
XLogP3.78
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67661749) is 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione is Cc1nc(Cn2ccc3c(C=C4NC(=O)SC4=O)cccc32)cs1.
What is the InChIKey of 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is MWMYWYYNAOTNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2S2/c1-10-18-12(9-23-10)8-20-6-5-13-11(3-2-4-15(13)20)7-14-16(21)24-17(22)19-14/h2-7,9H,8H2,1H3,(H,19,22).
What are the key properties of 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 355.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67661749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).