6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole

C26H35NS2 — CID 59886704

IUPAC6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole
SMILESCCCCCCCCCCCCSc1ccc2nc(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C26H35NS2/c1-3-4-5-6-7-8-9-10-11-12-19-28-23-17-18-24-25(20-23)29-26(27-24)22-15-13-21(2)14-16-22/h13-18,20H,3-12,19H2,1-2H3
InChIKeyNAOADHNSIVQODP-UHFFFAOYSA-N
MW425.71 g/mol
LogP9.28
Rot. Bonds13

About 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole

6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole (PubChem CID 59886704) has the molecular formula C26H35NS2 and a molecular weight of 425.71 g/mol. Its IUPAC name is 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole
PubChem CID59886704
Molecular FormulaC26H35NS2
Molecular Weight425.71 g/mol
Exact Mass425.22
IUPAC Name6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole
SMILESCCCCCCCCCCCCSc1ccc2nc(-c3ccc(C)cc3)sc2c1
InChIInChI=1S/C26H35NS2/c1-3-4-5-6-7-8-9-10-11-12-19-28-23-17-18-24-25(20-23)29-26(27-24)22-15-13-21(2)14-16-22/h13-18,20H,3-12,19H2,1-2H3
InChIKeyNAOADHNSIVQODP-UHFFFAOYSA-N
XLogP9.28
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.71
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-octylsulfanylphenyl)benzene
CID 70387614
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
2-[4-(3-butoxypropyl)phenyl]-6-methyl-1,3-benzothiazole
CID 58835374
2-(4-fluorophenyl)-6-methyl-1,3-benzothiazole
CID 25233596
2-(4-methoxyphenyl)-6-methyl-1,3-benzothiazole
CID 12939261
6-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 126550023
4-(6-methyl-1,3-benzothiazol-2-yl)-N-(propylsulfamoyl)aniline
CID 110620092
1-butylsulfanyl-4-methylbenzene;ethane
CID 145281456
2-[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]acetic acid
CID 39105357
sodium;2-aminobenzenethiol;6-bromo-2-(4-heptoxyphenyl)-1,3-benzothiazole;dodecane-1-thiolate;6-dodecylsulfanyl-2-(4-heptoxyphenyl)-1,3-benzothiazole;ethaneperoxoic acid;4-heptoxybenzaldehyde;2-(4-heptoxyphenyl)-1,3-benzothiazole;methane
CID 161393153
1-ethylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387966
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
CID 59230776

Frequently Asked Questions

What is the IUPAC name of 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole?
The IUPAC name of 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole (CID 59886704) is 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole?
The canonical SMILES for 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole is CCCCCCCCCCCCSc1ccc2nc(-c3ccc(C)cc3)sc2c1.
What is the InChIKey of 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole?
The InChIKey is NAOADHNSIVQODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NS2/c1-3-4-5-6-7-8-9-10-11-12-19-28-23-17-18-24-25(20-23)29-26(27-24)22-15-13-21(2)14-16-22/h13-18,20H,3-12,19H2,1-2H3.
What are the key properties of 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole?
6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole has a molecular weight of 425.71 g/mol, XLogP of 9.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 59886704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).