3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one

C21H14N2O2S — CID 5030169

IUPAC3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one
SMILESCc1cccc2c1NC(=O)C2=Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H14N2O2S/c1-12-5-4-6-14-15(20(24)23-19(12)14)11-13-9-10-17(25-13)21-22-16-7-2-3-8-18(16)26-21/h2-11H,1H3,(H,23,24)
InChIKeyYCPHLAQSWKAAAU-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.36
Rot. Bonds2

About 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one

3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one (PubChem CID 5030169) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one.

Molecular Properties

Compound Name3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one
PubChem CID5030169
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one
SMILESCc1cccc2c1NC(=O)C2=Cc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C21H14N2O2S/c1-12-5-4-6-14-15(20(24)23-19(12)14)11-13-9-10-17(25-13)21-22-16-7-2-3-8-18(16)26-21/h2-11H,1H3,(H,23,24)
InChIKeyYCPHLAQSWKAAAU-UHFFFAOYSA-N
XLogP5.36
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 3887887
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 2019480
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-imino-1,3-thiazolidin-2-one
CID 138376730
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2004281
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 3828652
5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 3731912
(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 9447818
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 18808728
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
2-[5-(5-chloro-2-methylphenyl)furan-2-yl]-1,3-benzothiazole
CID 126195133
(5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-3-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-one
CID 26494850

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one?
The IUPAC name of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one (CID 5030169) is 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one.
What is the SMILES notation for 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one?
The canonical SMILES for 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one is Cc1cccc2c1NC(=O)C2=Cc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one?
The InChIKey is YCPHLAQSWKAAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-12-5-4-6-14-15(20(24)23-19(12)14)11-13-9-10-17(25-13)21-22-16-7-2-3-8-18(16)26-21/h2-11H,1H3,(H,23,24).
What are the key properties of 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one?
3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one has a molecular weight of 358.42 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one is sourced from PubChem (CID 5030169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).