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

C37H42N2OS2 — CID 137034954

IUPAC1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol
SMILESCCCCCCCCCCCCc1ccc(CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3s2)cc1
InChIInChI=1S/C37H42N2OS2/c1-2-3-4-5-6-7-8-9-10-11-14-28-17-19-29(20-18-28)27-41-37-39-34-23-22-31(25-36(34)42-37)38-26-33-32-16-13-12-15-30(32)21-24-35(33)40/h12-13,15-26,40H,2-11,14,27H2,1H3/b38-26+
InChIKeyBYLIGBVOHQMEFJ-DZTJYMNTSA-N
MW594.89 g/mol
LogP11.66
Rot. Bonds16

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

1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol (PubChem CID 137034954) has the molecular formula C37H42N2OS2 and a molecular weight of 594.89 g/mol. Its IUPAC name is 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol
PubChem CID137034954
Molecular FormulaC37H42N2OS2
Molecular Weight594.89 g/mol
Exact Mass594.27
IUPAC Name1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol
SMILESCCCCCCCCCCCCc1ccc(CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3s2)cc1
InChIInChI=1S/C37H42N2OS2/c1-2-3-4-5-6-7-8-9-10-11-14-28-17-19-29(20-18-28)27-41-37-39-34-23-22-31(25-36(34)42-37)38-26-33-32-16-13-12-15-30(32)21-24-35(33)40/h12-13,15-26,40H,2-11,14,27H2,1H3/b38-26+
InChIKeyBYLIGBVOHQMEFJ-DZTJYMNTSA-N
XLogP11.66
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 511.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]-2-nitrophenol
CID 137034955
N-(2,6-diethylphenyl)-2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 5035813
1-anthracen-9-yl-N-[2-(9H-fluoren-2-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]methanimine
CID 124529471
2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 124529349
2-[[6-[(2-hydroxynaphthalen-1-yl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 135699881
1-(pentyliminomethyl)naphthalen-2-ol
CID 137231972
1-(4-dodecylphenyl)-2-[[6-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]ethanone
CID 124602681
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136764707
1-[(3,5-dimethylphenyl)iminomethyl]naphthalen-2-ol
CID 794532
1-[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]phenyl]ethanone
CID 540985
1-[(3,5-dichloro-4-hydroxyphenyl)iminomethyl]naphthalen-2-ol
CID 630306
N-(4-ethylphenyl)-2-[[6-[(2-hydroxy-5-nitrophenyl)methylideneamino]-1,3-benzothiazol-2-yl]sulfanyl]acetamide
CID 4557654

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol (CID 137034954) is 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol is CCCCCCCCCCCCc1ccc(CSc2nc3ccc(/N=C/c4c(O)ccc5ccccc45)cc3s2)cc1.
What is the InChIKey of 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol?
The InChIKey is BYLIGBVOHQMEFJ-DZTJYMNTSA-N. The full InChI is InChI=1S/C37H42N2OS2/c1-2-3-4-5-6-7-8-9-10-11-14-28-17-19-29(20-18-28)27-41-37-39-34-23-22-31(25-36(34)42-37)38-26-33-32-16-13-12-15-30(32)21-24-35(33)40/h12-13,15-26,40H,2-11,14,27H2,1H3/b38-26+.
What are the key properties of 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol?
1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol has a molecular weight of 594.89 g/mol, XLogP of 11.66, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-dodecylphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 137034954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).