methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate

C25H30N2O3S2 — CID 121055362

IUPACmethyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)CCCSCc1ccccc1)n2CC(=O)OC
InChIInChI=1S/C25H30N2O3S2/c1-3-4-9-19-13-14-21-22(16-19)32-25(27(21)17-24(29)30-2)26-23(28)12-8-15-31-18-20-10-6-5-7-11-20/h5-7,10-11,13-14,16H,3-4,8-9,12,15,17-18H2,1-2H3/b26-25-
InChIKeyCVOFIFKGRYDEGZ-QPLCGJKRSA-N
MW470.66 g/mol
LogP5.36
Rot. Bonds11

About methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate

methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 121055362) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
PubChem CID121055362
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Namemethyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)CCCSCc1ccccc1)n2CC(=O)OC
InChIInChI=1S/C25H30N2O3S2/c1-3-4-9-19-13-14-21-22(16-19)32-25(27(21)17-24(29)30-2)26-23(28)12-8-15-31-18-20-10-6-5-7-11-20/h5-7,10-11,13-14,16H,3-4,8-9,12,15,17-18H2,1-2H3/b26-25-
InChIKeyCVOFIFKGRYDEGZ-QPLCGJKRSA-N
XLogP5.36
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

4-benzylsulfanyl-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 121055331
methyl 2-[2-(2-benzylsulfanylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42523483
methyl 2-[6-ethyl-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40694547
4-benzylsulfanyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42523658
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
methyl 2-[2-(2-benzylsulfanylacetyl)imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42523489
methyl 2-[6-butyl-2-(5-chlorothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40996668
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
methyl 2-[2-[3-(benzenesulfonyl)propanoylimino]-6-ethyl-1,3-benzothiazol-3-yl]acetate
CID 40997152
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
ethyl 2-[2-(4-benzylsulfanylbutanoylimino)-5,7-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 42523578

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate (CID 121055362) is methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate is CCCCc1ccc2c(c1)s/c(=N\C(=O)CCCSCc1ccccc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CVOFIFKGRYDEGZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-3-4-9-19-13-14-21-22(16-19)32-25(27(21)17-24(29)30-2)26-23(28)12-8-15-31-18-20-10-6-5-7-11-20/h5-7,10-11,13-14,16H,3-4,8-9,12,15,17-18H2,1-2H3/b26-25-.
What are the key properties of methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate?
methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 470.66 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-benzylsulfanylbutanoylimino)-6-butyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 121055362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).