ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate

C27H27N3O6S2 — CID 4113944

IUPACethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)n2CCOC
InChIInChI=1S/C27H27N3O6S2/c1-4-36-26(32)19-11-14-23-24(17-19)37-27(30(23)15-16-35-3)28-25(31)21-7-5-6-8-22(21)29-38(33,34)20-12-9-18(2)10-13-20/h5-14,17,29H,4,15-16H2,1-3H3/b28-27-
InChIKeyVSORWXTWAGEADG-DQSJHHFOSA-N
MW553.66 g/mol
LogP4.38
Rot. Bonds9

About ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate

ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate (PubChem CID 4113944) has the molecular formula C27H27N3O6S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
PubChem CID4113944
Molecular FormulaC27H27N3O6S2
Molecular Weight553.66 g/mol
Exact Mass553.13
IUPAC Nameethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)n2CCOC
InChIInChI=1S/C27H27N3O6S2/c1-4-36-26(32)19-11-14-23-24(17-19)37-27(30(23)15-16-35-3)28-25(31)21-7-5-6-8-22(21)29-38(33,34)20-12-9-18(2)10-13-20/h5-14,17,29H,4,15-16H2,1-3H3/b28-27-
InChIKeyVSORWXTWAGEADG-DQSJHHFOSA-N
XLogP4.38
TPSA116.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 41004542
ethyl 2-(2-fluorobenzoyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4113943
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40962585
N-[3-(2-methoxyethyl)benzo[g][1,3]benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 43938845
ethyl 2-[6-methoxy-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3438606
methyl 3-(2-ethoxyethyl)-2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121044127
ethyl 2-acetylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4197845
ethyl 2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4163435
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 43979952
ethyl 2-(5-bromothiophene-2-carbonyl)imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3648697
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 40886670
methyl 3-(2-methoxyethyl)-2-[3-[(4-methoxyphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 121043363

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate (CID 4113944) is ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)n2CCOC.
What is the InChIKey of ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is VSORWXTWAGEADG-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O6S2/c1-4-36-26(32)19-11-14-23-24(17-19)37-27(30(23)15-16-35-3)28-25(31)21-7-5-6-8-22(21)29-38(33,34)20-12-9-18(2)10-13-20/h5-14,17,29H,4,15-16H2,1-3H3/b28-27-.
What are the key properties of ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate?
ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 553.66 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]benzoyl]imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4113944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).