11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate

C39H48N6O5S2 — CID 137392380

IUPAC11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(CC)CCOC(=O)C=C)cc4C)nc3s2)cc1
InChIInChI=1S/C39H48N6O5S2/c1-5-36(46)49-25-16-14-12-10-8-9-11-13-15-24-48-32-20-17-30(18-21-32)41-43-35-28-34-38(52-35)40-39(51-34)44-42-33-22-19-31(27-29(33)4)45(7-3)23-26-50-37(47)6-2/h5-6,17-22,27-28H,1-2,7-16,23-26H2,3-4H3/b43-41+,44-42+
InChIKeyKEJWPPFVTIZKHN-CHQNLTHESA-N
MW744.98 g/mol
LogP11.67
Rot. Bonds24

About 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate

11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate (PubChem CID 137392380) has the molecular formula C39H48N6O5S2 and a molecular weight of 744.98 g/mol. Its IUPAC name is 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate.

Molecular Properties

Compound Name11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
PubChem CID137392380
Molecular FormulaC39H48N6O5S2
Molecular Weight744.98 g/mol
Exact Mass744.31
IUPAC Name11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(CC)CCOC(=O)C=C)cc4C)nc3s2)cc1
InChIInChI=1S/C39H48N6O5S2/c1-5-36(46)49-25-16-14-12-10-8-9-11-13-15-24-48-32-20-17-30(18-21-32)41-43-35-28-34-38(52-35)40-39(51-34)44-42-33-22-19-31(27-29(33)4)45(7-3)23-26-50-37(47)6-2/h5-6,17-22,27-28H,1-2,7-16,23-26H2,3-4H3/b43-41+,44-42+
InChIKeyKEJWPPFVTIZKHN-CHQNLTHESA-N
XLogP11.67
TPSA127.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.98
LogP ≤ 511.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?
The IUPAC name of 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate (CID 137392380) is 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate.
What is the SMILES notation for 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?
The canonical SMILES for 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(CC)CCOC(=O)C=C)cc4C)nc3s2)cc1.
What is the InChIKey of 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?
The InChIKey is KEJWPPFVTIZKHN-CHQNLTHESA-N. The full InChI is InChI=1S/C39H48N6O5S2/c1-5-36(46)49-25-16-14-12-10-8-9-11-13-15-24-48-32-20-17-30(18-21-32)41-43-35-28-34-38(52-35)40-39(51-34)44-42-33-22-19-31(27-29(33)4)45(7-3)23-26-50-37(47)6-2/h5-6,17-22,27-28H,1-2,7-16,23-26H2,3-4H3/b43-41+,44-42+.
What are the key properties of 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate?
11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate has a molecular weight of 744.98 g/mol, XLogP of 11.67, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[[2-[[4-[ethyl(2-prop-2-enoyloxyethyl)amino]-2-methylphenyl]diazenyl]thieno[2,3-d][1,3]thiazol-5-yl]diazenyl]phenoxy]undecyl prop-2-enoate is sourced from PubChem (CID 137392380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).