(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

C21H18N2O3S2 — CID 9447818

IUPAC(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3nc4ccccc4s3)o2)s1
InChIInChI=1S/C21H18N2O3S2/c1-21(2,3)17(24)11-18-23-19(25)16(27-18)10-12-8-9-14(26-12)20-22-13-6-4-5-7-15(13)28-20/h4-11H,1-3H3,(H,23,25)/b16-10+,18-11+
InChIKeyWVSINXRHXYEBRZ-IRYLMLMTSA-N
MW410.52 g/mol
LogP3.53
Rot. Bonds3

About (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one

(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one (PubChem CID 9447818) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
PubChem CID9447818
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3nc4ccccc4s3)o2)s1
InChIInChI=1S/C21H18N2O3S2/c1-21(2,3)17(24)11-18-23-19(25)16(27-18)10-12-8-9-14(26-12)20-22-13-6-4-5-7-15(13)28-20/h4-11H,1-3H3,(H,23,25)/b16-10+,18-11+
InChIKeyWVSINXRHXYEBRZ-IRYLMLMTSA-N
XLogP3.53
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 7973041
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 4224004
3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enoic acid
CID 4961866
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]-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
2-(1H-benzimidazol-2-yl)-3-[5-(1,3-benzothiazol-2-yl)furan-2-yl]prop-2-enenitrile
CID 2958139
3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-7-methyl-1H-indol-2-one
CID 5030169
2-[5-[2-(bromomethyl)but-1-enyl]furan-2-yl]-1,3-benzothiazole
CID 79323792
2-amino-4-[5-(1,3-benzothiazol-2-yl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 4571773
(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-imino-1,3-thiazolidin-2-one
CID 138376730

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc(-c3nc4ccccc4s3)o2)s1.
What is the InChIKey of (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
The InChIKey is WVSINXRHXYEBRZ-IRYLMLMTSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-21(2,3)17(24)11-18-23-19(25)16(27-18)10-12-8-9-14(26-12)20-22-13-6-4-5-7-15(13)28-20/h4-11H,1-3H3,(H,23,25)/b16-10+,18-11+.
What are the key properties of (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one?
(2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one has a molecular weight of 410.52 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 9447818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).