4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one

C30H28N4O6S — CID 176910413

IUPAC4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one
SMILESCc1cc(/C=N/n2c(COc3ccccc3)nnc2SCC(O)COc2cc(=O)oc3ccccc23)cc(C)c1O
InChIInChI=1S/C30H28N4O6S/c1-19-12-21(13-20(2)29(19)37)15-31-34-27(17-38-23-8-4-3-5-9-23)32-33-30(34)41-18-22(35)16-39-26-14-28(36)40-25-11-7-6-10-24(25)26/h3-15,22,35,37H,16-18H2,1-2H3/b31-15+
InChIKeySRXJOGWUPHORIB-IBBHUPRXSA-N
MW572.64 g/mol
LogP4.70
Rot. Bonds11

About 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one

4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one (PubChem CID 176910413) has the molecular formula C30H28N4O6S and a molecular weight of 572.64 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one
PubChem CID176910413
Molecular FormulaC30H28N4O6S
Molecular Weight572.64 g/mol
Exact Mass572.17
IUPAC Name4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one
SMILESCc1cc(/C=N/n2c(COc3ccccc3)nnc2SCC(O)COc2cc(=O)oc3ccccc23)cc(C)c1O
InChIInChI=1S/C30H28N4O6S/c1-19-12-21(13-20(2)29(19)37)15-31-34-27(17-38-23-8-4-3-5-9-23)32-33-30(34)41-18-22(35)16-39-26-14-28(36)40-25-11-7-6-10-24(25)26/h3-15,22,35,37H,16-18H2,1-2H3/b31-15+
InChIKeySRXJOGWUPHORIB-IBBHUPRXSA-N
XLogP4.70
TPSA132.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.64
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-[[4-[(E)-(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxypropoxy]chromen-2-one
CID 176910423
4-[2-hydroxy-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propoxy]chromen-2-one
CID 172643655
2,6-dichloro-4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]phenol
CID 136874255
(Z)-1-(4-ethoxy-3,5-dimethoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522295
(Z)-1-(3-bromophenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522436
(Z)-1-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522370
4-ethoxychromen-2-one
CID 688703
(Z)-1-(2-methyl-1H-indol-3-yl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 136874257
(Z)-1-(3-methoxy-4-propoxyphenyl)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]methanimine
CID 110522324
2-[[4-[(4-bromophenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 175966001
4-[(Z)-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]iminomethyl]-6-nitrobenzene-1,3-diol
CID 136874242
(Z)-N-[3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazol-4-yl]-1-thiophen-2-ylmethanimine
CID 110522412

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one?
The IUPAC name of 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one (CID 176910413) is 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one is Cc1cc(/C=N/n2c(COc3ccccc3)nnc2SCC(O)COc2cc(=O)oc3ccccc23)cc(C)c1O.
What is the InChIKey of 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one?
The InChIKey is SRXJOGWUPHORIB-IBBHUPRXSA-N. The full InChI is InChI=1S/C30H28N4O6S/c1-19-12-21(13-20(2)29(19)37)15-31-34-27(17-38-23-8-4-3-5-9-23)32-33-30(34)41-18-22(35)16-39-26-14-28(36)40-25-11-7-6-10-24(25)26/h3-15,22,35,37H,16-18H2,1-2H3/b31-15+.
What are the key properties of 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one?
4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one has a molecular weight of 572.64 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[4-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]chromen-2-one is sourced from PubChem (CID 176910413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).