ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate

C23H26N2O4S3 — CID 41086683

IUPACethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C23H26N2O4S3/c1-4-29-22(27)15-25-19-12-11-18(30-3)14-20(19)32-23(25)24-21(26)6-5-13-31-17-9-7-16(28-2)8-10-17/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyCLNMGBOMLDLPTG-VHXPQNKSSA-N
MW490.67 g/mol
LogP5.00
Rot. Bonds10

About ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 41086683) has the molecular formula C23H26N2O4S3 and a molecular weight of 490.67 g/mol. Its IUPAC name is ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
PubChem CID41086683
Molecular FormulaC23H26N2O4S3
Molecular Weight490.67 g/mol
Exact Mass490.11
IUPAC Nameethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(OC)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C23H26N2O4S3/c1-4-29-22(27)15-25-19-12-11-18(30-3)14-20(19)32-23(25)24-21(26)6-5-13-31-17-9-7-16(28-2)8-10-17/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-
InChIKeyCLNMGBOMLDLPTG-VHXPQNKSSA-N
XLogP5.00
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41325277
3-(4-methoxyphenyl)sulfanyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)propanamide
CID 25318213
3-(4-methoxyphenyl)sulfanyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41325624
ethyl 2-[2-[4-(4-methylphenyl)sulfanylbutanoylimino]-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406273
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-4,7-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 25406481
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
methyl 2-[6-chloro-2-[4-(4-fluorophenyl)sulfanylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406532
ethyl 2-[2-(4-phenylsulfanylbutanoylimino)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 25406164
methyl 2-[6-fluoro-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazol-3-yl]acetate
CID 25406084
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfanylbutanamide
CID 25406356

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate (CID 41086683) is ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)CCCSc2ccc(OC)cc2)sc2cc(SC)ccc21.
What is the InChIKey of ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is CLNMGBOMLDLPTG-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O4S3/c1-4-29-22(27)15-25-19-12-11-18(30-3)14-20(19)32-23(25)24-21(26)6-5-13-31-17-9-7-16(28-2)8-10-17/h7-12,14H,4-6,13,15H2,1-3H3/b24-23-.
What are the key properties of ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 490.67 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41086683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).