hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

C18H23N5O2S2 — CID 88874957

IUPAChexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESC=Nc1ccc(/N=N/c2nnc(SCC(=O)OCCCCCC)s2)c(C)c1
InChIInChI=1S/C18H23N5O2S2/c1-4-5-6-7-10-25-16(24)12-26-18-23-22-17(27-18)21-20-15-9-8-14(19-3)11-13(15)2/h8-9,11H,3-7,10,12H2,1-2H3/b21-20+
InChIKeyCBPNUGKQMULMEF-QZQOTICOSA-N
MW405.55 g/mol
LogP5.81
Rot. Bonds11

About hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (PubChem CID 88874957) has the molecular formula C18H23N5O2S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namehexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
PubChem CID88874957
Molecular FormulaC18H23N5O2S2
Molecular Weight405.55 g/mol
Exact Mass405.13
IUPAC Namehexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
SMILESC=Nc1ccc(/N=N/c2nnc(SCC(=O)OCCCCCC)s2)c(C)c1
InChIInChI=1S/C18H23N5O2S2/c1-4-5-6-7-10-25-16(24)12-26-18-23-22-17(27-18)21-20-15-9-8-14(19-3)11-13(15)2/h8-9,11H,3-7,10,12H2,1-2H3/b21-20+
InChIKeyCBPNUGKQMULMEF-QZQOTICOSA-N
XLogP5.81
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.55
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate with MolForge

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Related Compounds

dodecyl 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 4149721
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
octyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751835
pentyl 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 2751832
hexadecyl 2-phenylsulfanylacetate
CID 531636
5-[4-[[4-[(2-methyl-4-morpholin-4-ylphenyl)diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 166512675
tetradecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862030
hexadecyl 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 118862125
tridecyl 2-(2-oxo-2-tridecoxyethyl)sulfanylacetate
CID 134207809
[4-[(4-methoxyphenyl)diazenyl]-3-methylphenyl] 4-octoxybenzoate
CID 102055157
octadecyl 2-(3,4,5-trihydroxyphenyl)acetate
CID 155147439

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate (CID 88874957) is hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is C=Nc1ccc(/N=N/c2nnc(SCC(=O)OCCCCCC)s2)c(C)c1.
What is the InChIKey of hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
The InChIKey is CBPNUGKQMULMEF-QZQOTICOSA-N. The full InChI is InChI=1S/C18H23N5O2S2/c1-4-5-6-7-10-25-16(24)12-26-18-23-22-17(27-18)21-20-15-9-8-14(19-3)11-13(15)2/h8-9,11H,3-7,10,12H2,1-2H3/b21-20+.
What are the key properties of hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate?
hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate has a molecular weight of 405.55 g/mol, XLogP of 5.81, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[[5-[[2-methyl-4-(methylideneamino)phenyl]diazenyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 88874957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).