methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate

C31H43ClN6O4S — CID 90068618

IUPACmethyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
SMILESCCCCCCN(CC(CC)CCCC)c1cc(NC(C)=O)c(/N=N/c2nc(Cl)c(/C=C(\C#N)C(=O)OC)s2)cc1OC
InChIInChI=1S/C31H43ClN6O4S/c1-7-10-12-13-15-38(20-22(9-3)14-11-8-2)26-17-24(34-21(4)39)25(18-27(26)41-5)36-37-31-35-29(32)28(43-31)16-23(19-33)30(40)42-6/h16-18,22H,7-15,20H2,1-6H3,(H,34,39)/b23-16+,37-36+
InChIKeyMSKDBECQQOXOLW-XLPIAUOTSA-N
MW631.24 g/mol
LogP8.86
Rot. Bonds18

About methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate

methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate (PubChem CID 90068618) has the molecular formula C31H43ClN6O4S and a molecular weight of 631.24 g/mol. Its IUPAC name is methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
PubChem CID90068618
Molecular FormulaC31H43ClN6O4S
Molecular Weight631.24 g/mol
Exact Mass630.28
IUPAC Namemethyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate
SMILESCCCCCCN(CC(CC)CCCC)c1cc(NC(C)=O)c(/N=N/c2nc(Cl)c(/C=C(\C#N)C(=O)OC)s2)cc1OC
InChIInChI=1S/C31H43ClN6O4S/c1-7-10-12-13-15-38(20-22(9-3)14-11-8-2)26-17-24(34-21(4)39)25(18-27(26)41-5)36-37-31-35-29(32)28(43-31)16-23(19-33)30(40)42-6/h16-18,22H,7-15,20H2,1-6H3,(H,34,39)/b23-16+,37-36+
InChIKeyMSKDBECQQOXOLW-XLPIAUOTSA-N
XLogP8.86
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.24
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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 methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate (CID 90068618) is methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate is CCCCCCN(CC(CC)CCCC)c1cc(NC(C)=O)c(/N=N/c2nc(Cl)c(/C=C(\C#N)C(=O)OC)s2)cc1OC.
What is the InChIKey of methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
The InChIKey is MSKDBECQQOXOLW-XLPIAUOTSA-N. The full InChI is InChI=1S/C31H43ClN6O4S/c1-7-10-12-13-15-38(20-22(9-3)14-11-8-2)26-17-24(34-21(4)39)25(18-27(26)41-5)36-37-31-35-29(32)28(43-31)16-23(19-33)30(40)42-6/h16-18,22H,7-15,20H2,1-6H3,(H,34,39)/b23-16+,37-36+.
What are the key properties of methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate?
methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate has a molecular weight of 631.24 g/mol, XLogP of 8.86, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[2-acetamido-4-[2-ethylhexyl(hexyl)amino]-5-methoxyphenyl]diazenyl]-4-chloro-1,3-thiazol-5-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 90068618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).