methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

C21H22N2O5S — CID 7153287

IUPACmethyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OC)c21
InChIInChI=1S/C21H22N2O5S/c1-4-28-13-12-23-18-16(26-2)6-5-7-17(18)29-21(23)22-19(24)14-8-10-15(11-9-14)20(25)27-3/h5-11H,4,12-13H2,1-3H3/b22-21-
InChIKeyOICOLEVXHIKXRM-DQRAZIAOSA-N
MW414.48 g/mol
LogP3.28
Rot. Bonds7

About methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate

methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (PubChem CID 7153287) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
PubChem CID7153287
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Namemethyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OC)c21
InChIInChI=1S/C21H22N2O5S/c1-4-28-13-12-23-18-16(26-2)6-5-7-17(18)29-21(23)22-19(24)14-8-10-15(11-9-14)20(25)27-3/h5-11H,4,12-13H2,1-3H3/b22-21-
InChIKeyOICOLEVXHIKXRM-DQRAZIAOSA-N
XLogP3.28
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 7153214
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]naphthalene-2-carboxamide
CID 41203229
methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 41001377
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41202754
3-butoxy-N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41203011
methyl 2-(2,6-dimethoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060413
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43939309
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 7153333
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenoxybenzamide
CID 40888522
N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 40888297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate (CID 7153287) is methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is CCOCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OC)c21.
What is the InChIKey of methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
The InChIKey is OICOLEVXHIKXRM-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-28-13-12-23-18-16(26-2)6-5-7-17(18)29-21(23)22-19(24)14-8-10-15(11-9-14)20(25)27-3/h5-11H,4,12-13H2,1-3H3/b22-21-.
What are the key properties of methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate?
methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate has a molecular weight of 414.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate is sourced from PubChem (CID 7153287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).