9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate

C39H46N6O7S2 — CID 156628712

IUPAC9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(OCCCCCCCCCOC(=O)C(C)OC(=O)C=C)cc4)cc3s2)cc1
InChIInChI=1S/C39H46N6O7S2/c1-5-35(46)50-26-23-45(7-3)31-19-15-29(16-20-31)42-44-39-40-37-33(53-39)27-34(54-37)43-41-30-17-21-32(22-18-30)49-24-13-11-9-8-10-12-14-25-51-38(48)28(4)52-36(47)6-2/h5-6,15-22,27-28H,1-2,7-14,23-26H2,3-4H3/b43-41+,44-42+
InChIKeyRJXRNSOVSPHTSR-CHQNLTHESA-N
MW774.97 g/mol
LogP10.51
Rot. Bonds24

About 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate

9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate (PubChem CID 156628712) has the molecular formula C39H46N6O7S2 and a molecular weight of 774.97 g/mol. Its IUPAC name is 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate.

Molecular Properties

Compound Name9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate
PubChem CID156628712
Molecular FormulaC39H46N6O7S2
Molecular Weight774.97 g/mol
Exact Mass774.29
IUPAC Name9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate
SMILESC=CC(=O)OCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(OCCCCCCCCCOC(=O)C(C)OC(=O)C=C)cc4)cc3s2)cc1
InChIInChI=1S/C39H46N6O7S2/c1-5-35(46)50-26-23-45(7-3)31-19-15-29(16-20-31)42-44-39-40-37-33(53-39)27-34(54-37)43-41-30-17-21-32(22-18-30)49-24-13-11-9-8-10-12-14-25-51-38(48)28(4)52-36(47)6-2/h5-6,15-22,27-28H,1-2,7-14,23-26H2,3-4H3/b43-41+,44-42+
InChIKeyRJXRNSOVSPHTSR-CHQNLTHESA-N
XLogP10.51
TPSA153.70 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.97
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate with MolForge

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Related Compounds

11-[4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 166512682
11-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
CID 156628714
9-[4-[(2-phenyldiazenylthieno[2,3-d][1,3]thiazol-5-yl)diazenyl]phenoxy]nonyl prop-2-enoate
CID 155447991
9-[4-[[2-[[4-(dimethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl propanoate
CID 169302322
[2-[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]ethoxy-dimethylsilyl]methyl prop-2-enoate
CID 170542680
4-[[2-[[4-[ethyl(propyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]benzoic acid
CID 129101587
[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl]methanol
CID 170542659
2-[N-ethyl-4-[(4-nitrosophenyl)diazenyl]anilino]ethyl prop-2-enoate
CID 87412965
[4-[[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenyl] 4-(4-ethylphenyl)benzoate
CID 59348845
2-[[2-[[(3Z)-5-[[4-(diethylamino)phenyl]diazenyl]hexa-1,3,5-trien-2-yl]diazenyl]-1,3-benzothiazol-6-yl]oxy]ethyl prop-2-enoate
CID 145123664
(Z)-3-[2-[[4-(diethylamino)phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]-2-(4-hexoxyphenyl)prop-2-enenitrile
CID 166664702
4-[[5-[[4-[2-[diethyl(propan-2-yl)silyl]oxyethyl]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N,N-diethylaniline
CID 170542713

Frequently Asked Questions

What is the IUPAC name of 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate?
The IUPAC name of 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate (CID 156628712) is 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate.
What is the SMILES notation for 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate?
The canonical SMILES for 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate is C=CC(=O)OCCN(CC)c1ccc(/N=N/c2nc3sc(/N=N/c4ccc(OCCCCCCCCCOC(=O)C(C)OC(=O)C=C)cc4)cc3s2)cc1.
What is the InChIKey of 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate?
The InChIKey is RJXRNSOVSPHTSR-CHQNLTHESA-N. The full InChI is InChI=1S/C39H46N6O7S2/c1-5-35(46)50-26-23-45(7-3)31-19-15-29(16-20-31)42-44-39-40-37-33(53-39)27-34(54-37)43-41-30-17-21-32(22-18-30)49-24-13-11-9-8-10-12-14-25-51-38(48)28(4)52-36(47)6-2/h5-6,15-22,27-28H,1-2,7-14,23-26H2,3-4H3/b43-41+,44-42+.
What are the key properties of 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate?
9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate has a molecular weight of 774.97 g/mol, XLogP of 10.51, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]phenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]nonyl 2-prop-2-enoyloxypropanoate is sourced from PubChem (CID 156628712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).