(5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H9Cl4N3O2S — CID 6527394

IUPAC(5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C21H9Cl4N3O2S/c22-11-2-4-13(15(24)8-11)19-26-21-28(27-19)20(29)18(31-21)9-12-3-6-17(30-12)10-1-5-14(23)16(25)7-10/h1-9H/b18-9-
InChIKeyDMHQDHPWHXWQHY-NVMNQCDNSA-N
MW509.20 g/mol
LogP6.24
Rot. Bonds3

About (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6527394) has the molecular formula C21H9Cl4N3O2S and a molecular weight of 509.20 g/mol. Its IUPAC name is (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6527394
Molecular FormulaC21H9Cl4N3O2S
Molecular Weight509.20 g/mol
Exact Mass506.92
IUPAC Name(5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESO=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3ccc(Cl)cc3Cl)nn12
InChIInChI=1S/C21H9Cl4N3O2S/c22-11-2-4-13(15(24)8-11)19-26-21-28(27-19)20(29)18(31-21)9-12-3-6-17(30-12)10-1-5-14(23)16(25)7-10/h1-9H/b18-9-
InChIKeyDMHQDHPWHXWQHY-NVMNQCDNSA-N
XLogP6.24
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.20
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6527394) is (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)sc2nc(-c3ccc(Cl)cc3Cl)nn12.
What is the InChIKey of (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is DMHQDHPWHXWQHY-NVMNQCDNSA-N. The full InChI is InChI=1S/C21H9Cl4N3O2S/c22-11-2-4-13(15(24)8-11)19-26-21-28(27-19)20(29)18(31-21)9-12-3-6-17(30-12)10-1-5-14(23)16(25)7-10/h1-9H/b18-9-.
What are the key properties of (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 509.20 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(2,4-dichlorophenyl)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6527394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).