4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid

C22H13N3O4S — CID 6196521

IUPAC4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccccc5)nn4c3=O)o2)cc1
InChIInChI=1S/C22H13N3O4S/c26-20-18(30-22-23-19(24-25(20)22)14-4-2-1-3-5-14)12-16-10-11-17(29-16)13-6-8-15(9-7-13)21(27)28/h1-12H,(H,27,28)/b18-12-
InChIKeyOMCGHRXLHIWPHW-PDGQHHTCSA-N
MW415.43 g/mol
LogP3.32
Rot. Bonds4

About 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid

4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 6196521) has the molecular formula C22H13N3O4S and a molecular weight of 415.43 g/mol. Its IUPAC name is 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID6196521
Molecular FormulaC22H13N3O4S
Molecular Weight415.43 g/mol
Exact Mass415.06
IUPAC Name4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccccc5)nn4c3=O)o2)cc1
InChIInChI=1S/C22H13N3O4S/c26-20-18(30-22-23-19(24-25(20)22)14-4-2-1-3-5-14)12-16-10-11-17(29-16)13-6-8-15(9-7-13)21(27)28/h1-12H,(H,27,28)/b18-12-
InChIKeyOMCGHRXLHIWPHW-PDGQHHTCSA-N
XLogP3.32
TPSA97.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid with MolForge

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Related Compounds

(5Z)-2-phenyl-5-[(5-phenylfuran-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 7454576
(5Z)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124679
(5Z)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124554
(5Z)-2-(4-bromophenyl)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527387
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124973
(5E)-5-[[5-(3-bromophenyl)furan-2-yl]methylidene]-2-(4-tert-butylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 32885018
4-[5-[[2-[(4-bromophenoxy)methyl]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 4709985
(5Z)-2-(4-bromophenyl)-5-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527397
acetic acid;5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 75095184
(5Z)-2-(4-tert-butylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124556
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6124880
(5Z)-2-(4-bromophenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527358

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 6196521) is 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(/C=c3\sc4nc(-c5ccccc5)nn4c3=O)o2)cc1.
What is the InChIKey of 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is OMCGHRXLHIWPHW-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H13N3O4S/c26-20-18(30-22-23-19(24-25(20)22)14-4-2-1-3-5-14)12-16-10-11-17(29-16)13-6-8-15(9-7-13)21(27)28/h1-12H,(H,27,28)/b18-12-.
What are the key properties of 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid?
4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 415.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-(6-oxo-2-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 6196521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).