methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate

C20H20N2O3S2 — CID 42525054

IUPACmethyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H20N2O3S2/c1-4-22-16-10-7-14(19(24)25-2)12-17(16)27-20(22)21-18(23)11-13-5-8-15(26-3)9-6-13/h5-10,12H,4,11H2,1-3H3/b21-20-
InChIKeyBPHUPPGMJUVZHG-MRCUWXFGSA-N
MW400.53 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate

methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 42525054) has the molecular formula C20H20N2O3S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID42525054
Molecular FormulaC20H20N2O3S2
Molecular Weight400.53 g/mol
Exact Mass400.09
IUPAC Namemethyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C20H20N2O3S2/c1-4-22-16-10-7-14(19(24)25-2)12-17(16)27-20(22)21-18(23)11-13-5-8-15(26-3)9-6-13/h5-10,12H,4,11H2,1-3H3/b21-20-
InChIKeyBPHUPPGMJUVZHG-MRCUWXFGSA-N
XLogP3.90
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(2-methylsulfanylethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362871
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-[2-[2-(4-methylsulfanylphenyl)acetyl]imino-6-methylsulfonyl-1,3-benzothiazol-3-yl]acetate
CID 42525097
methyl 2-[6-methylsulfanyl-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41362849
2-(4-chlorophenyl)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]acetamide
CID 16912387
methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
methyl 2-[2-(4-propan-2-ylphenyl)acetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41362702
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525068
methyl 3-ethyl-2-(3-ethylsulfanylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 42524439
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate (CID 42525054) is methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)Cc2ccc(SC)cc2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is BPHUPPGMJUVZHG-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H20N2O3S2/c1-4-22-16-10-7-14(19(24)25-2)12-17(16)27-20(22)21-18(23)11-13-5-8-15(26-3)9-6-13/h5-10,12H,4,11H2,1-3H3/b21-20-.
What are the key properties of methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate?
methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 42525054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).