[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol

C20H24N4O3S — CID 160967530

IUPAC[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
SMILESCOc1ccc(Cc2co/c(=N\CCSCc3[nH]cnc3CO)cc2N)cc1
InChIInChI=1S/C20H24N4O3S/c1-26-16-4-2-14(3-5-16)8-15-11-27-20(9-17(15)21)22-6-7-28-12-19-18(10-25)23-13-24-19/h2-5,9,11,13,25H,6-8,10,12,21H2,1H3,(H,23,24)/b22-20-
InChIKeyPNHMOADJMRLCTN-XDOYNYLZSA-N
MW400.50 g/mol
LogP2.51
Rot. Bonds9

About [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol

[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol (PubChem CID 160967530) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol.

Molecular Properties

Compound Name[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
PubChem CID160967530
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC Name[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol
SMILESCOc1ccc(Cc2co/c(=N\CCSCc3[nH]cnc3CO)cc2N)cc1
InChIInChI=1S/C20H24N4O3S/c1-26-16-4-2-14(3-5-16)8-15-11-27-20(9-17(15)21)22-6-7-28-12-19-18(10-25)23-13-24-19/h2-5,9,11,13,25H,6-8,10,12,21H2,1H3,(H,23,24)/b22-20-
InChIKeyPNHMOADJMRLCTN-XDOYNYLZSA-N
XLogP2.51
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[4-(hydroxymethyl)-1H-imidazol-5-yl]methylsulfanyl]ethylamino]-5-[(4-methoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 12951561
2-[2-[[2-(dimethylamino)phenyl]methylsulfanyl]ethylimino]-5-[(6-methyl-3-pyridinyl)methyl]pyran-4-amine
CID 157467746
4,5-bis[(4-methoxyphenyl)methyl]-1H-imidazole
CID 154346449
[4-[[5-[(4-methoxyphenyl)methyl]-1H-imidazol-4-yl]methyl]phenyl] hydrogen sulfate
CID 169492106
2-[2-[(4-ethyl-1H-imidazol-5-yl)methylsulfanyl]ethyl]guanidine;sulfuric acid
CID 70506379
5-[(4-methoxyphenyl)methyl]-2-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylamino]-1H-pyrimidine-6-thione
CID 23346191
5-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 18794484
[4-methoxy-3,5-bis[(4-methoxyphenyl)methyl]phenyl]methanol
CID 73213834
[5-[(4-methoxyphenyl)methyl]-1,2-oxazol-4-yl]methanol
CID 115093750
2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727966
7-amino-4-[(4-methoxyphenyl)methyl]-2H-phthalazin-1-one
CID 69152626
4-fluoro-2-[(4-methoxyphenyl)methyl]aniline
CID 105489347

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
The IUPAC name of [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol (CID 160967530) is [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol.
What is the SMILES notation for [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
The canonical SMILES for [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol is COc1ccc(Cc2co/c(=N\CCSCc3[nH]cnc3CO)cc2N)cc1.
What is the InChIKey of [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
The InChIKey is PNHMOADJMRLCTN-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-26-16-4-2-14(3-5-16)8-15-11-27-20(9-17(15)21)22-6-7-28-12-19-18(10-25)23-13-24-19/h2-5,9,11,13,25H,6-8,10,12,21H2,1H3,(H,23,24)/b22-20-.
What are the key properties of [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol?
[5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol has a molecular weight of 400.50 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[4-amino-5-[(4-methoxyphenyl)methyl]pyran-2-ylidene]amino]ethylsulfanylmethyl]-1H-imidazol-4-yl]methanol is sourced from PubChem (CID 160967530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).