methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

C22H24N2O5S2 — CID 41325277

IUPACmethyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(OC)cc1)n2CC(=O)OC
InChIInChI=1S/C22H24N2O5S2/c1-4-29-16-7-10-18-19(13-16)31-22(24(18)14-21(26)28-3)23-20(25)11-12-30-17-8-5-15(27-2)6-9-17/h5-10,13H,4,11-12,14H2,1-3H3/b23-22-
InChIKeyVRYQCSJRMUJTQS-FCQUAONHSA-N
MW460.58 g/mol
LogP3.89
Rot. Bonds9

About methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 41325277) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
PubChem CID41325277
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Namemethyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(OC)cc1)n2CC(=O)OC
InChIInChI=1S/C22H24N2O5S2/c1-4-29-16-7-10-18-19(13-16)31-22(24(18)14-21(26)28-3)23-20(25)11-12-30-17-8-5-15(27-2)6-9-17/h5-10,13H,4,11-12,14H2,1-3H3/b23-22-
InChIKeyVRYQCSJRMUJTQS-FCQUAONHSA-N
XLogP3.89
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[6-ethoxy-2-[2-(4-ethylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41126693
methyl 2-[6-ethoxy-2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4671226
methyl 2-(6-methoxy-2-pentanoylimino-1,3-benzothiazol-3-yl)acetate
CID 3650724
ethyl 2-[2-[4-(4-methoxyphenyl)sulfanylbutanoylimino]-6-methylsulfanyl-1,3-benzothiazol-3-yl]acetate
CID 41086683
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-phenylsulfanylpropanoylimino)-1,3-benzothiazole-6-carboxylate
CID 4189971
3-(4-chlorophenyl)sulfanyl-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984441
methyl 2-[5,6-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41102436
methyl 3-(2-methoxy-2-oxoethyl)-2-[4-(4-methylphenyl)sulfanylbutanoylimino]-1,3-benzothiazole-6-carboxylate
CID 41086243
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41325192
methyl 3-(2-methoxy-2-oxoethyl)-2-(4-phenylsulfanylbutanoylimino)-1,3-benzothiazole-6-carboxylate
CID 25406075
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate (CID 41325277) is methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is CCOc1ccc2c(c1)s/c(=N\C(=O)CCSc1ccc(OC)cc1)n2CC(=O)OC.
What is the InChIKey of methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
The InChIKey is VRYQCSJRMUJTQS-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-4-29-16-7-10-18-19(13-16)31-22(24(18)14-21(26)28-3)23-20(25)11-12-30-17-8-5-15(27-2)6-9-17/h5-10,13H,4,11-12,14H2,1-3H3/b23-22-.
What are the key properties of methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate?
methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 460.58 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethoxy-2-[3-(4-methoxyphenyl)sulfanylpropanoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 41325277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).