ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C25H26N4O5S — CID 145085720

IUPACethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC.COc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1/C=N/OCc1ccccc1
InChIInChI=1S/C23H20N4O5S.C2H6/c1-30-18-8-7-16(11-17(18)12-24-31-13-15-5-3-2-4-6-15)19-9-10-20(32-19)22-25-23(27-26-22)33-14-21(28)29;1-2/h2-12H,13-14H2,1H3,(H,28,29)(H,25,26,27);1-2H3/b24-12+;
InChIKeyPGUYUZNVKCMDKD-DFVQGABXSA-N
MW494.57 g/mol
LogP5.49
Rot. Bonds10

About ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid

ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 145085720) has the molecular formula C25H26N4O5S and a molecular weight of 494.57 g/mol. Its IUPAC name is ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Nameethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID145085720
Molecular FormulaC25H26N4O5S
Molecular Weight494.57 g/mol
Exact Mass494.16
IUPAC Nameethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESCC.COc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1/C=N/OCc1ccccc1
InChIInChI=1S/C23H20N4O5S.C2H6/c1-30-18-8-7-16(11-17(18)12-24-31-13-15-5-3-2-4-6-15)19-9-10-20(32-19)22-25-23(27-26-22)33-14-21(28)29;1-2/h2-12H,13-14H2,1H3,(H,28,29)(H,25,26,27);1-2H3/b24-12+;
InChIKeyPGUYUZNVKCMDKD-DFVQGABXSA-N
XLogP5.49
TPSA122.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123258149
2-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118480063
2-[[5-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 28693241
2-[[5-[5-(3,5-dichlorophenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 118479914
methanol;2-[[5-[5-(4-methoxy-3-methylphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetaldehyde
CID 144951455
1-[[5-[5-(4-methoxyphenyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 123215802
2-[[5-[5-(3-cyano-1H-indol-6-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid;ethane
CID 144951317
ethane;2-[[5-[5-(2-naphthalen-2-ylethynyl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 144951533
1-[[5-[5-(9H-carbazol-2-yl)furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
CID 126610028
1-(2-methoxyphenyl)-N-phenylmethoxymethanimine
CID 75981021
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 43342254
1-(3,4-dimethoxyphenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1117232

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 145085720) is ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is CC.COc1ccc(-c2ccc(-c3nc(SCC(=O)O)n[nH]3)o2)cc1/C=N/OCc1ccccc1.
What is the InChIKey of ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is PGUYUZNVKCMDKD-DFVQGABXSA-N. The full InChI is InChI=1S/C23H20N4O5S.C2H6/c1-30-18-8-7-16(11-17(18)12-24-31-13-15-5-3-2-4-6-15)19-9-10-20(32-19)22-25-23(27-26-22)33-14-21(28)29;1-2/h2-12H,13-14H2,1H3,(H,28,29)(H,25,26,27);1-2H3/b24-12+;.
What are the key properties of ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 494.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[5-[5-[4-methoxy-3-[(E)-phenylmethoxyiminomethyl]phenyl]furan-2-yl]-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 145085720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).