4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol

C33H39N3O3S2 — CID 137034955

IUPAC4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
SMILESCCCCCCCCCCCCc1ccc(CSc2nc3ccc(/N=C/c4ccc(O)c([N+](=O)[O-])c4)cc3s2)cc1
InChIInChI=1S/C33H39N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)24-40-33-35-29-19-18-28(22-32(29)41-33)34-23-27-17-20-31(37)30(21-27)36(38)39/h13-23,37H,2-12,24H2,1H3/b34-23+
InChIKeyCGDFPHVNJAXDEN-PPFNPFNJSA-N
MW589.83 g/mol
LogP10.42
Rot. Bonds17

About 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol

4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol (PubChem CID 137034955) has the molecular formula C33H39N3O3S2 and a molecular weight of 589.83 g/mol. Its IUPAC name is 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
PubChem CID137034955
Molecular FormulaC33H39N3O3S2
Molecular Weight589.83 g/mol
Exact Mass589.24
IUPAC Name4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
SMILESCCCCCCCCCCCCc1ccc(CSc2nc3ccc(/N=C/c4ccc(O)c([N+](=O)[O-])c4)cc3s2)cc1
InChIInChI=1S/C33H39N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)24-40-33-35-29-19-18-28(22-32(29)41-33)34-23-27-17-20-31(37)30(21-27)36(38)39/h13-23,37H,2-12,24H2,1H3/b34-23+
InChIKeyCGDFPHVNJAXDEN-PPFNPFNJSA-N
XLogP10.42
TPSA88.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.83
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
The IUPAC name of 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol (CID 137034955) is 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol.
What is the SMILES notation for 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
The canonical SMILES for 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol is CCCCCCCCCCCCc1ccc(CSc2nc3ccc(/N=C/c4ccc(O)c([N+](=O)[O-])c4)cc3s2)cc1.
What is the InChIKey of 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
The InChIKey is CGDFPHVNJAXDEN-PPFNPFNJSA-N. The full InChI is InChI=1S/C33H39N3O3S2/c1-2-3-4-5-6-7-8-9-10-11-12-25-13-15-26(16-14-25)24-40-33-35-29-19-18-28(22-32(29)41-33)34-23-27-17-20-31(37)30(21-27)36(38)39/h13-23,37H,2-12,24H2,1H3/b34-23+.
What are the key properties of 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol?
4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol has a molecular weight of 589.83 g/mol, XLogP of 10.42, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol is sourced from PubChem (CID 137034955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).