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

C107H152BrN4NaO8S6 — CID 161393153

IUPACsodium;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
SMILESC.CC(=O)OO.CCCCCCCCCCCCSc1ccc2nc(-c3ccc(OCCCCCCC)cc3)sc2c1.CCCCCCCCCCCC[S-].CCCCCCCOc1ccc(-c2nc3ccc(Br)cc3s2)cc1.CCCCCCCOc1ccc(-c2nc3ccccc3s2)cc1.CCCCCCCOc1ccc(C=O)cc1.Nc1ccccc1S.[Na+]
InChIInChI=1S/C32H47NOS2.C20H22BrNOS.C20H23NOS.C14H20O2.C12H26S.C6H7NS.C2H4O3.CH4.Na/c1-3-5-7-9-10-11-12-13-15-17-25-35-29-22-23-30-31(26-29)36-32(33-30)27-18-20-28(21-19-27)34-24-16-14-8-6-4-2;1-2-3-4-5-6-13-23-17-10-7-15(8-11-17)20-22-18-12-9-16(21)14-19(18)24-20;1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)20-21-18-9-6-7-10-19(18)23-20;1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14;1-2-3-4-5-6-7-8-9-10-11-12-13;7-5-3-1-2-4-6(5)8;1-2(3)5-4;;/h18-23,26H,3-17,24-25H2,1-2H3;7-12,14H,2-6,13H2,1H3;6-7,9-14H,2-5,8,15H2,1H3;7-10,12H,2-6,11H2,1H3;13H,2-12H2,1H3;1-4,8H,7H2;4H,1H3;1H4;/q;;;;;;;;+1/p-1
InChIKeyVTGIFHPQKCQMKV-UHFFFAOYSA-M
MW1917.71 g/mol
LogP32.24
Rot. Bonds54

About 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

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 (PubChem CID 161393153) has the molecular formula C107H152BrN4NaO8S6 and a molecular weight of 1917.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namesodium;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
PubChem CID161393153
Molecular FormulaC107H152BrN4NaO8S6
Molecular Weight1917.71 g/mol
Exact Mass1914.90
IUPAC Namesodium;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
SMILESC.CC(=O)OO.CCCCCCCCCCCCSc1ccc2nc(-c3ccc(OCCCCCCC)cc3)sc2c1.CCCCCCCCCCCC[S-].CCCCCCCOc1ccc(-c2nc3ccc(Br)cc3s2)cc1.CCCCCCCOc1ccc(-c2nc3ccccc3s2)cc1.CCCCCCCOc1ccc(C=O)cc1.Nc1ccccc1S.[Na+]
InChIInChI=1S/C32H47NOS2.C20H22BrNOS.C20H23NOS.C14H20O2.C12H26S.C6H7NS.C2H4O3.CH4.Na/c1-3-5-7-9-10-11-12-13-15-17-25-35-29-22-23-30-31(26-29)36-32(33-30)27-18-20-28(21-19-27)34-24-16-14-8-6-4-2;1-2-3-4-5-6-13-23-17-10-7-15(8-11-17)20-22-18-12-9-16(21)14-19(18)24-20;1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)20-21-18-9-6-7-10-19(18)23-20;1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14;1-2-3-4-5-6-7-8-9-10-11-12-13;7-5-3-1-2-4-6(5)8;1-2(3)5-4;;/h18-23,26H,3-17,24-25H2,1-2H3;7-12,14H,2-6,13H2,1H3;6-7,9-14H,2-5,8,15H2,1H3;7-10,12H,2-6,11H2,1H3;13H,2-12H2,1H3;1-4,8H,7H2;4H,1H3;1H4;/q;;;;;;;;+1/p-1
InChIKeyVTGIFHPQKCQMKV-UHFFFAOYSA-M
XLogP32.24
TPSA165.21 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001917.71
LogP ≤ 532.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 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

6-dodecylsulfanyl-2-(4-methylphenyl)-1,3-benzothiazole
CID 59886704
6-dodecoxy-2-(4-dodecoxyphenyl)-1,3-benzothiazole
CID 102049010
4-[4-[4-[4-[10-[[2-[4-(4-bromo-N-(4-bromophenyl)anilino)phenyl]-1,3-benzothiazol-6-yl]oxy]decoxy]phenyl]phenoxy]butyl]-N,N-diphenylaniline;N-(4-bromophenyl)-N-phenyl-4-[6-[8-[4-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]butoxy]phenyl]phenoxy]octoxy]-1,3-benzothiazol-2-yl]aniline;4-(4-formyl-N-[4-[6-[6-[4-(N-phenylanilino)phenoxy]hexoxy]-1,3-benzothiazol-2-yl]phenyl]anilino)benzaldehyde
CID 163685726
butyl (E)-3-[4-(1,3-benzothiazol-2-yl)phenyl]prop-2-enoate
CID 102454644
diethyl 2-[3-[6-(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxypropyl]propanedioate
CID 23659929
6-(1,3-benzothiazol-2-yl)-9-hexylcarbazole-3-carbaldehyde
CID 175666510
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
3-[3-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 72665182
3-[4-(1,3-benzothiazol-2-yl)phenoxy]propan-1-amine
CID 62597588
2-(4-bromophenyl)-1,3-benzothiazole-6-carbaldehyde
CID 95930219
ethanol;4-octadecoxybenzaldehyde
CID 158692714
4-icosoxybenzaldehyde
CID 23127488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(=O)OO.CCCCCCCCCCCCSc1ccc2nc(-c3ccc(OCCCCCCC)cc3)sc2c1.CCCCCCCCCCCC[S-].CCCCCCCOc1ccc(-c2nc3ccc(Br)cc3s2)cc1.CCCCCCCOc1ccc(-c2nc3ccccc3s2)cc1.CCCCCCCOc1ccc(C=O)cc1.Nc1ccccc1S.[Na+].
What is the InChIKey of 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?
The InChIKey is VTGIFHPQKCQMKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H47NOS2.C20H22BrNOS.C20H23NOS.C14H20O2.C12H26S.C6H7NS.C2H4O3.CH4.Na/c1-3-5-7-9-10-11-12-13-15-17-25-35-29-22-23-30-31(26-29)36-32(33-30)27-18-20-28(21-19-27)34-24-16-14-8-6-4-2;1-2-3-4-5-6-13-23-17-10-7-15(8-11-17)20-22-18-12-9-16(21)14-19(18)24-20;1-2-3-4-5-8-15-22-17-13-11-16(12-14-17)20-21-18-9-6-7-10-19(18)23-20;1-2-3-4-5-6-11-16-14-9-7-13(12-15)8-10-14;1-2-3-4-5-6-7-8-9-10-11-12-13;7-5-3-1-2-4-6(5)8;1-2(3)5-4;;/h18-23,26H,3-17,24-25H2,1-2H3;7-12,14H,2-6,13H2,1H3;6-7,9-14H,2-5,8,15H2,1H3;7-10,12H,2-6,11H2,1H3;13H,2-12H2,1H3;1-4,8H,7H2;4H,1H3;1H4;/q;;;;;;;;+1/p-1.
What are the key properties of 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?
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 has a molecular weight of 1917.71 g/mol, XLogP of 32.24, 54 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).