methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate

C24H23N5O4S — CID 167141402

IUPACmethyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate
SMILESCOC(=O)OCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCSC4)cc3)cc2)cc1
InChIInChI=1S/C24H23N5O4S/c1-31-24(30)33-17-32-23-12-8-21(9-13-23)28-26-19-4-2-18(3-5-19)25-27-20-6-10-22(11-7-20)29-14-15-34-16-29/h2-13H,14-17H2,1H3/b27-25+,28-26+
InChIKeySHFZQQZJBKCSFT-NBHCHVEOSA-N
MW477.55 g/mol
LogP7.15
Rot. Bonds8

About methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate

methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate (PubChem CID 167141402) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate.

Molecular Properties

Compound Namemethyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate
PubChem CID167141402
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC Namemethyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate
SMILESCOC(=O)OCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCSC4)cc3)cc2)cc1
InChIInChI=1S/C24H23N5O4S/c1-31-24(30)33-17-32-23-12-8-21(9-13-23)28-26-19-4-2-18(3-5-19)25-27-20-6-10-22(11-7-20)29-14-15-34-16-29/h2-13H,14-17H2,1H3/b27-25+,28-26+
InChIKeySHFZQQZJBKCSFT-NBHCHVEOSA-N
XLogP7.15
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9-[4-[[4-[(4-thiomorpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]nonyl propanoate
CID 156628724
4-(1,3-thiazolidin-3-yl)benzoate
CID 140714322
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
4-(4-butoxyphenyl)thiomorpholine
CID 69160292
(4-methoxycarbonylphenyl) 4-[(4-pyrrolidin-1-ylphenyl)diazenyl]benzoate
CID 145155722
1-(4-ethoxyphenyl)-1-ethyl-3-(4-thiomorpholin-4-ylphenyl)urea
CID 154759649
9-[4-[[4-[[4-(1,3-oxazinan-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]nonyl butanoate
CID 157055188
[4-(4-morpholin-4-ylphenyl)phenyl]-(4-thiomorpholin-4-ylphenyl)diazene
CID 118528756
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
[4-[[4-[(4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenyl] pentanoate
CID 134216719
5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 166512675
2-(4-ethoxyphenoxy)-N-(4-morpholin-4-ylphenyl)propanamide
CID 53267110

Frequently Asked Questions

What is the IUPAC name of methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate?
The IUPAC name of methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate (CID 167141402) is methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate.
What is the SMILES notation for methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate?
The canonical SMILES for methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate is COC(=O)OCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(N4CCSC4)cc3)cc2)cc1.
What is the InChIKey of methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate?
The InChIKey is SHFZQQZJBKCSFT-NBHCHVEOSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-31-24(30)33-17-32-23-12-8-21(9-13-23)28-26-19-4-2-18(3-5-19)25-27-20-6-10-22(11-7-20)29-14-15-34-16-29/h2-13H,14-17H2,1H3/b27-25+,28-26+.
What are the key properties of methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate?
methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate has a molecular weight of 477.55 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-[[4-[[4-(1,3-thiazolidin-3-yl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]methyl carbonate is sourced from PubChem (CID 167141402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).