4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline

C24H22N4O3S — CID 173297841

IUPAC4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline
SMILESC=C1/C=C(/c2ccc(NC)cc2)C=NCN(S(=O)(=O)c2ccccc2)C=C1c1ncco1
InChIInChI=1S/C24H22N4O3S/c1-18-14-20(19-8-10-21(25-2)11-9-19)15-26-17-28(16-23(18)24-27-12-13-31-24)32(29,30)22-6-4-3-5-7-22/h3-16,25H,1,17H2,2H3/b20-14+,23-16?,26-15?
InChIKeyGXHFCDLTFSZXNK-YFZAQEKISA-N
MW446.53 g/mol
LogP4.43
Rot. Bonds5

About 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline

4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline (PubChem CID 173297841) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline.

Molecular Properties

Compound Name4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline
PubChem CID173297841
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline
SMILESC=C1/C=C(/c2ccc(NC)cc2)C=NCN(S(=O)(=O)c2ccccc2)C=C1c1ncco1
InChIInChI=1S/C24H22N4O3S/c1-18-14-20(19-8-10-21(25-2)11-9-19)15-26-17-28(16-23(18)24-27-12-13-31-24)32(29,30)22-6-4-3-5-7-22/h3-16,25H,1,17H2,2H3/b20-14+,23-16?,26-15?
InChIKeyGXHFCDLTFSZXNK-YFZAQEKISA-N
XLogP4.43
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline?
The IUPAC name of 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline (CID 173297841) is 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline.
What is the SMILES notation for 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline?
The canonical SMILES for 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline is C=C1/C=C(/c2ccc(NC)cc2)C=NCN(S(=O)(=O)c2ccccc2)C=C1c1ncco1.
What is the InChIKey of 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline?
The InChIKey is GXHFCDLTFSZXNK-YFZAQEKISA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-18-14-20(19-8-10-21(25-2)11-9-19)15-26-17-28(16-23(18)24-27-12-13-31-24)32(29,30)22-6-4-3-5-7-22/h3-16,25H,1,17H2,2H3/b20-14+,23-16?,26-15?.
What are the key properties of 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline?
4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline has a molecular weight of 446.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5Z)-1-(benzenesulfonyl)-7-methylidene-8-(1,3-oxazol-2-yl)-2H-1,3-diazonin-5-yl]-N-methylaniline is sourced from PubChem (CID 173297841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).