[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal

C45H44N2O11S — CID 142383938

IUPAC[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal
SMILESC=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC.C=CC=O
InChIInChI=1S/C42H40N2O10S.C3H4O/c1-4-22-50-32-16-12-31(13-17-32)42(47)54-36-21-20-35(38-39(36)55-40(44-38)29-10-8-28(25-43)9-11-29)53-41(46)30-14-18-33(19-15-30)52-27-34(48-3)26-49-23-6-7-24-51-37(45)5-2;1-2-3-4/h5,8-21,34H,2,4,6-7,22-24,26-27H2,1,3H3;2-3H,1H2
InChIKeyGWJGEKVBNIFPPK-UHFFFAOYSA-N
MW820.92 g/mol
LogP8.35
Rot. Bonds21

About [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal

[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal (PubChem CID 142383938) has the molecular formula C45H44N2O11S and a molecular weight of 820.92 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal
PubChem CID142383938
Molecular FormulaC45H44N2O11S
Molecular Weight820.92 g/mol
Exact Mass820.27
IUPAC Name[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal
SMILESC=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC.C=CC=O
InChIInChI=1S/C42H40N2O10S.C3H4O/c1-4-22-50-32-16-12-31(13-17-32)42(47)54-36-21-20-35(38-39(36)55-40(44-38)29-10-8-28(25-43)9-11-29)53-41(46)30-14-18-33(19-15-30)52-27-34(48-3)26-49-23-6-7-24-51-37(45)5-2;1-2-3-4/h5,8-21,34H,2,4,6-7,22-24,26-27H2,1,3H3;2-3H,1H2
InChIKeyGWJGEKVBNIFPPK-UHFFFAOYSA-N
XLogP8.35
TPSA169.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.92
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate
CID 145123540
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylphenyl)phenyl] 4-[2,3-di(prop-2-enoyloxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate
CID 172929100
[2-[(E)-[1,3-benzothiazol-2-yl(butanoyl)hydrazinylidene]methyl]-4-(4-methoxyphenoxy)carbonylphenyl] 6-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]naphthalene-2-carboxylate;[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[2-(4-methoxyphenyl)ethynyl]phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate;[2-(4-cyanophenyl)-4-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate
CID 172958596
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
4,7-dimethoxy-2-(4-propylphenyl)-1,3-benzothiazole;ethene;6-(4-ethenylphenoxy)hexyl prop-2-enoate;4-propylbenzaldehyde
CID 145121782
[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate
CID 145123381
[(2Z)-2-(1-cyano-2-oxo-2-propan-2-yloxyethylidene)-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzodithiol-7-yl] 4-ethoxybenzoate;[2-(4-cyanophenyl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;[2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-propylbenzoate;(4-propylphenyl) 2-(6-methyl-1,3-benzothiazol-2-yl)-7-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-1,3-benzothiazole-4-carboxylate
CID 157205038
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[4-(4-cyanophenyl)phenyl] 3-methyl-4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 158835098
2-[6-[4-(4-cyanophenyl)phenoxy]hexoxy]-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 22709074
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal?
The IUPAC name of [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal (CID 142383938) is [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal.
What is the SMILES notation for [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal?
The canonical SMILES for [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal is C=CC(=O)OCCCCOCC(COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC)cc3)c3sc(-c4ccc(C#N)cc4)nc23)cc1)OC.C=CC=O.
What is the InChIKey of [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal?
The InChIKey is GWJGEKVBNIFPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O10S.C3H4O/c1-4-22-50-32-16-12-31(13-17-32)42(47)54-36-21-20-35(38-39(36)55-40(44-38)29-10-8-28(25-43)9-11-29)53-41(46)30-14-18-33(19-15-30)52-27-34(48-3)26-49-23-6-7-24-51-37(45)5-2;1-2-3-4/h5,8-21,34H,2,4,6-7,22-24,26-27H2,1,3H3;2-3H,1H2.
What are the key properties of [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal?
[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal has a molecular weight of 820.92 g/mol, XLogP of 8.35, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal is sourced from PubChem (CID 142383938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).