N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

C19H18N6O4S — CID 88862148

IUPACN-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCc1nnc(Sc2ccc(/C=N/NC(=O)c3cccc(/C=C/C(=O)NO)c3)o2)n1C
InChIInChI=1S/C19H18N6O4S/c1-12-21-23-19(25(12)2)30-17-9-7-15(29-17)11-20-22-18(27)14-5-3-4-13(10-14)6-8-16(26)24-28/h3-11,28H,1-2H3,(H,22,27)(H,24,26)/b8-6+,20-11+
InChIKeyXZZCAEBZJWOSAE-LVBIJHPESA-N
MW426.46 g/mol
LogP2.15
Rot. Bonds7

About N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide

N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 88862148) has the molecular formula C19H18N6O4S and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound NameN-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
PubChem CID88862148
Molecular FormulaC19H18N6O4S
Molecular Weight426.46 g/mol
Exact Mass426.11
IUPAC NameN-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
SMILESCc1nnc(Sc2ccc(/C=N/NC(=O)c3cccc(/C=C/C(=O)NO)c3)o2)n1C
InChIInChI=1S/C19H18N6O4S/c1-12-21-23-19(25(12)2)30-17-9-7-15(29-17)11-20-22-18(27)14-5-3-4-13(10-14)6-8-16(26)24-28/h3-11,28H,1-2H3,(H,22,27)(H,24,26)/b8-6+,20-11+
InChIKeyXZZCAEBZJWOSAE-LVBIJHPESA-N
XLogP2.15
TPSA134.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123326584
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
N-(cinnamylideneamino)-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123609140
3-bromo-N-[(Z)-[5-[[5-(naphthalen-1-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]furan-2-yl]methylideneamino]benzamide
CID 124529570
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzamide
CID 123812830
3-methyl-N-[(E)-[5-(1,3-thiazol-2-ylsulfanyl)furan-2-yl]methylideneamino]benzamide
CID 176948583
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
N-[(E)-(5-bromofuran-2-yl)methylideneamino]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 88863853

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 88862148) is N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is Cc1nnc(Sc2ccc(/C=N/NC(=O)c3cccc(/C=C/C(=O)NO)c3)o2)n1C.
What is the InChIKey of N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is XZZCAEBZJWOSAE-LVBIJHPESA-N. The full InChI is InChI=1S/C19H18N6O4S/c1-12-21-23-19(25(12)2)30-17-9-7-15(29-17)11-20-22-18(27)14-5-3-4-13(10-14)6-8-16(26)24-28/h3-11,28H,1-2H3,(H,22,27)(H,24,26)/b8-6+,20-11+.
What are the key properties of N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 426.46 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl]methylideneamino]-3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 88862148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).