(2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione

C26H20N2O4S — CID 42600705

IUPAC(2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione
SMILESCOc1ccc(N2N=C(C(=O)c3ccccc3)S/C2=C(/C(C)=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H20N2O4S/c1-17(29)22(23(30)18-9-5-3-6-10-18)26-28(20-13-15-21(32-2)16-14-20)27-25(33-26)24(31)19-11-7-4-8-12-19/h3-16H,1-2H3/b26-22-
InChIKeyOIUYVTDHQIZGRN-ROMGYVFFSA-N
MW456.52 g/mol
LogP5.13
Rot. Bonds7

About (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione

(2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione (PubChem CID 42600705) has the molecular formula C26H20N2O4S and a molecular weight of 456.52 g/mol. Its IUPAC name is (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione.

Molecular Properties

Compound Name(2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione
PubChem CID42600705
Molecular FormulaC26H20N2O4S
Molecular Weight456.52 g/mol
Exact Mass456.11
IUPAC Name(2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione
SMILESCOc1ccc(N2N=C(C(=O)c3ccccc3)S/C2=C(/C(C)=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H20N2O4S/c1-17(29)22(23(30)18-9-5-3-6-10-18)26-28(20-13-15-21(32-2)16-14-20)27-25(33-26)24(31)19-11-7-4-8-12-19/h3-16H,1-2H3/b26-22-
InChIKeyOIUYVTDHQIZGRN-ROMGYVFFSA-N
XLogP5.13
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione?
The IUPAC name of (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione (CID 42600705) is (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione.
What is the SMILES notation for (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione?
The canonical SMILES for (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione is COc1ccc(N2N=C(C(=O)c3ccccc3)S/C2=C(/C(C)=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione?
The InChIKey is OIUYVTDHQIZGRN-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H20N2O4S/c1-17(29)22(23(30)18-9-5-3-6-10-18)26-28(20-13-15-21(32-2)16-14-20)27-25(33-26)24(31)19-11-7-4-8-12-19/h3-16H,1-2H3/b26-22-.
What are the key properties of (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione?
(2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione has a molecular weight of 456.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[5-benzoyl-3-(4-methoxyphenyl)-1,3,4-thiadiazol-2-ylidene]-1-phenylbutane-1,3-dione is sourced from PubChem (CID 42600705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).