methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate

C37H54ClN5O5S — CID 90068672

IUPACmethyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(CC)COCCN(CCOCC(CC)CCCC)c1ccc(/N=N/c2nc3cc(Cl)c(C(=O)OC)cc3s2)c(NC(C)=O)c1
InChIInChI=1S/C37H54ClN5O5S/c1-7-11-13-27(9-3)24-47-19-17-43(18-20-48-25-28(10-4)14-12-8-2)29-15-16-32(33(21-29)39-26(5)44)41-42-37-40-34-23-31(38)30(36(45)46-6)22-35(34)49-37/h15-16,21-23,27-28H,7-14,17-20,24-25H2,1-6H3,(H,39,44)/b42-41+
InChIKeyWCGZKLBCEBQZBF-WQVHNPAPSA-N
MW716.39 g/mol
LogP10.38
Rot. Bonds23

About methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate (PubChem CID 90068672) has the molecular formula C37H54ClN5O5S and a molecular weight of 716.39 g/mol. Its IUPAC name is methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
PubChem CID90068672
Molecular FormulaC37H54ClN5O5S
Molecular Weight716.39 g/mol
Exact Mass715.35
IUPAC Namemethyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(CC)COCCN(CCOCC(CC)CCCC)c1ccc(/N=N/c2nc3cc(Cl)c(C(=O)OC)cc3s2)c(NC(C)=O)c1
InChIInChI=1S/C37H54ClN5O5S/c1-7-11-13-27(9-3)24-47-19-17-43(18-20-48-25-28(10-4)14-12-8-2)29-15-16-32(33(21-29)39-26(5)44)41-42-37-40-34-23-31(38)30(36(45)46-6)22-35(34)49-37/h15-16,21-23,27-28H,7-14,17-20,24-25H2,1-6H3,(H,39,44)/b42-41+
InChIKeyWCGZKLBCEBQZBF-WQVHNPAPSA-N
XLogP10.38
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.39
LogP ≤ 510.38
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': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate (CID 90068672) is methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate is CCCCC(CC)COCCN(CCOCC(CC)CCCC)c1ccc(/N=N/c2nc3cc(Cl)c(C(=O)OC)cc3s2)c(NC(C)=O)c1.
What is the InChIKey of methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate?
The InChIKey is WCGZKLBCEBQZBF-WQVHNPAPSA-N. The full InChI is InChI=1S/C37H54ClN5O5S/c1-7-11-13-27(9-3)24-47-19-17-43(18-20-48-25-28(10-4)14-12-8-2)29-15-16-32(33(21-29)39-26(5)44)41-42-37-40-34-23-31(38)30(36(45)46-6)22-35(34)49-37/h15-16,21-23,27-28H,7-14,17-20,24-25H2,1-6H3,(H,39,44)/b42-41+.
What are the key properties of methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate has a molecular weight of 716.39 g/mol, XLogP of 10.38, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 90068672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).