methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate

C23H26N2O3S2 — CID 41362871

IUPACmethyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(C(C)C)cc1)n2CCSC
InChIInChI=1S/C23H26N2O3S2/c1-15(2)17-7-5-16(6-8-17)13-21(26)24-23-25(11-12-29-4)19-10-9-18(22(27)28-3)14-20(19)30-23/h5-10,14-15H,11-13H2,1-4H3/b24-23-
InChIKeyIAWVKZBBAHSKDL-VHXPQNKSSA-N
MW442.61 g/mol
LogP4.65
Rot. Bonds7

About methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 41362871) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID41362871
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Namemethyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(C(C)C)cc1)n2CCSC
InChIInChI=1S/C23H26N2O3S2/c1-15(2)17-7-5-16(6-8-17)13-21(26)24-23-25(11-12-29-4)19-10-9-18(22(27)28-3)14-20(19)30-23/h5-10,14-15H,11-13H2,1-4H3/b24-23-
InChIKeyIAWVKZBBAHSKDL-VHXPQNKSSA-N
XLogP4.65
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
N-[3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenyl)acetamide
CID 41362865
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41362702
methyl 2-acetylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125288
methyl 2-[3-(4-chlorophenyl)sulfanylpropanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125374
methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 42525054
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
methyl 3-(2-methylsulfanylethyl)-2-(2-phenoxyacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41125356
methyl 2-[2-(4-chlorophenyl)acetyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 16912297
methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-[6-chloro-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362671

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate (CID 41362871) is methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2c(c1)s/c(=N\C(=O)Cc1ccc(C(C)C)cc1)n2CCSC.
What is the InChIKey of methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is IAWVKZBBAHSKDL-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-15(2)17-7-5-16(6-8-17)13-21(26)24-23-25(11-12-29-4)19-10-9-18(22(27)28-3)14-20(19)30-23/h5-10,14-15H,11-13H2,1-4H3/b24-23-.
What are the key properties of methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 442.61 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 41362871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).