2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate

C35H51N5O3S — CID 90068663

IUPAC2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(CC)COC(=O)c1ccc2nc(/N=N/c3cc(C)c(N(CC)CC(CC)CCCC)cc3NC(C)=O)sc2c1
InChIInChI=1S/C35H51N5O3S/c1-8-13-15-26(10-3)22-40(12-5)32-21-30(36-25(7)41)31(19-24(32)6)38-39-35-37-29-18-17-28(20-33(29)44-35)34(42)43-23-27(11-4)16-14-9-2/h17-21,26-27H,8-16,22-23H2,1-7H3,(H,36,41)/b39-38+
InChIKeyIIEFMZYRHQUDHV-YMZYAJTMSA-N
MW621.89 g/mol
LogP10.39
Rot. Bonds18

About 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate

2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate (PubChem CID 90068663) has the molecular formula C35H51N5O3S and a molecular weight of 621.89 g/mol. Its IUPAC name is 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate
PubChem CID90068663
Molecular FormulaC35H51N5O3S
Molecular Weight621.89 g/mol
Exact Mass621.37
IUPAC Name2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate
SMILESCCCCC(CC)COC(=O)c1ccc2nc(/N=N/c3cc(C)c(N(CC)CC(CC)CCCC)cc3NC(C)=O)sc2c1
InChIInChI=1S/C35H51N5O3S/c1-8-13-15-26(10-3)22-40(12-5)32-21-30(36-25(7)41)31(19-24(32)6)38-39-35-37-29-18-17-28(20-33(29)44-35)34(42)43-23-27(11-4)16-14-9-2/h17-21,26-27H,8-16,22-23H2,1-7H3,(H,36,41)/b39-38+
InChIKeyIIEFMZYRHQUDHV-YMZYAJTMSA-N
XLogP10.39
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.89
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-5-[ethyl(2-methylhexyl)amino]-4-methylphenyl]acetamide
CID 118218124
2-ethylbutyl 4-(methylideneamino)-3-methylsulfanylbenzoate;N-[5-[ethyl(2-ethylhexyl)amino]-4-methyl-2-(methyldiazenyl)phenyl]acetamide
CID 144565091
2-methylpropyl 4-[[5-[[4-[bis(2-ethylhexyl)amino]-5-methyl-2-(methylamino)phenyl]diazenyl]-4-cyano-3-methylthiophen-2-yl]diazenyl]benzoate
CID 144635586
methyl 2-[[2-acetamido-4-[bis[2-(2-ethylhexoxy)ethyl]amino]phenyl]diazenyl]-5-chloro-1,3-benzothiazole-6-carboxylate
CID 90068672
2-ethylhexyl 4-amino-3-methylbenzoate
CID 63446671
1-O,4-O-bis[(2R)-2-ethylhexyl] 2-O-[(2S)-2-ethylhexyl] benzene-1,2,4-tricarboxylate
CID 42580152
N-[5-(diethylamino)-2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)diazenyl]phenyl]acetamide
CID 3019660
ethyl 2-(2-bromohexanoylamino)-1,3-benzothiazole-6-carboxylate
CID 17244792
2-ethylhexyl 4-formylbenzoate
CID 138566584
2-ethylhexyl N-(6-chloro-1,3-benzothiazol-2-yl)carbamate
CID 108739106
2-ethylhexyl 2-(diethylamino)benzoate
CID 68841644
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate (CID 90068663) is 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate is CCCCC(CC)COC(=O)c1ccc2nc(/N=N/c3cc(C)c(N(CC)CC(CC)CCCC)cc3NC(C)=O)sc2c1.
What is the InChIKey of 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate?
The InChIKey is IIEFMZYRHQUDHV-YMZYAJTMSA-N. The full InChI is InChI=1S/C35H51N5O3S/c1-8-13-15-26(10-3)22-40(12-5)32-21-30(36-25(7)41)31(19-24(32)6)38-39-35-37-29-18-17-28(20-33(29)44-35)34(42)43-23-27(11-4)16-14-9-2/h17-21,26-27H,8-16,22-23H2,1-7H3,(H,36,41)/b39-38+.
What are the key properties of 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate?
2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate has a molecular weight of 621.89 g/mol, XLogP of 10.39, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[[2-acetamido-4-[ethyl(2-ethylhexyl)amino]-5-methylphenyl]diazenyl]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 90068663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).