[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

C46H42N2O12S2 — CID 167339410

IUPAC[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3nc4sc(-c5ccc(OC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)c(OC)c5)nc4s3)cc2CO)cc1
InChIInChI=1S/C46H42N2O12S2/c1-4-39(50)57-24-8-6-22-55-34-16-10-29(11-17-34)45(52)59-36-20-14-31(26-33(36)28-49)41-47-43-44(61-41)48-42(62-43)32-15-21-37(38(27-32)54-3)60-46(53)30-12-18-35(19-13-30)56-23-7-9-25-58-40(51)5-2/h4-5,10-21,26-27,49H,1-2,6-9,22-25,28H2,3H3
InChIKeyIWFNTDMYSVCLER-UHFFFAOYSA-N
MW878.98 g/mol
LogP8.80
Rot. Bonds22

About [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate

[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (PubChem CID 167339410) has the molecular formula C46H42N2O12S2 and a molecular weight of 878.98 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
PubChem CID167339410
Molecular FormulaC46H42N2O12S2
Molecular Weight878.98 g/mol
Exact Mass878.22
IUPAC Name[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3nc4sc(-c5ccc(OC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)c(OC)c5)nc4s3)cc2CO)cc1
InChIInChI=1S/C46H42N2O12S2/c1-4-39(50)57-24-8-6-22-55-34-16-10-29(11-17-34)45(52)59-36-20-14-31(26-33(36)28-49)41-47-43-44(61-41)48-42(62-43)32-15-21-37(38(27-32)54-3)60-46(53)30-12-18-35(19-13-30)56-23-7-9-25-58-40(51)5-2/h4-5,10-21,26-27,49H,1-2,6-9,22-25,28H2,3H3
InChIKeyIWFNTDMYSVCLER-UHFFFAOYSA-N
XLogP8.80
TPSA178.90 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.98
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
2-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-3-methyl-4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 67241258
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylphenyl]phenyl] 3-methoxy-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59090125
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[2-methoxy-4-[7-methyl-4-oxo-6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy-3,1-benzoxazin-2-yl]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 90300340
[3-[8-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]octyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374046
[3-[10-[2,5-bis[[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxy]phenyl]decyl]-4-[4-(7-prop-2-enoyloxyheptoxy)benzoyl]oxyphenyl] 4-(7-prop-2-enoyloxyheptoxy)benzoate
CID 23374048
[3-[7-[2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]phenyl]heptyl]-4-[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 23374057

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The IUPAC name of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate (CID 167339410) is [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate.
What is the SMILES notation for [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The canonical SMILES for [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(-c3nc4sc(-c5ccc(OC(=O)c6ccc(OCCCCOC(=O)C=C)cc6)c(OC)c5)nc4s3)cc2CO)cc1.
What is the InChIKey of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
The InChIKey is IWFNTDMYSVCLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2O12S2/c1-4-39(50)57-24-8-6-22-55-34-16-10-29(11-17-34)45(52)59-36-20-14-31(26-33(36)28-49)41-47-43-44(61-41)48-42(62-43)32-15-21-37(38(27-32)54-3)60-46(53)30-12-18-35(19-13-30)56-23-7-9-25-58-40(51)5-2/h4-5,10-21,26-27,49H,1-2,6-9,22-25,28H2,3H3.
What are the key properties of [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate?
[2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate has a molecular weight of 878.98 g/mol, XLogP of 8.80, 22 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4-[5-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate is sourced from PubChem (CID 167339410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).