N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

C21H24N2O3S — CID 5068215

IUPACN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H24N2O3S/c1-4-25-12-11-23-18-10-9-17(26-5-2)14-19(18)27-21(23)22-20(24)16-8-6-7-15(3)13-16/h6-10,13-14H,4-5,11-12H2,1-3H3/b22-21-
InChIKeyPNNPWJVLSKWCIK-DQRAZIAOSA-N
MW384.50 g/mol
LogP4.19
Rot. Bonds7

About N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (PubChem CID 5068215) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.

Molecular Properties

Compound NameN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
PubChem CID5068215
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC NameN-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(OCC)ccc21
InChIInChI=1S/C21H24N2O3S/c1-4-25-12-11-23-18-10-9-17(26-5-2)14-19(18)27-21(23)22-20(24)16-8-6-7-15(3)13-16/h6-10,13-14H,4-5,11-12H2,1-3H3/b22-21-
InChIKeyPNNPWJVLSKWCIK-DQRAZIAOSA-N
XLogP4.19
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4085221
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 5081588
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 4247343
4-butoxy-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 5189278
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4146347
3-chloro-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4108323
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121042116
3-[(4-chlorophenyl)sulfonylamino]-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121042970
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 4105205
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]quinoxaline-6-carboxamide
CID 43938276

Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The IUPAC name of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide (CID 5068215) is N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide.
What is the SMILES notation for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The canonical SMILES for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is CCOCCn1/c(=N/C(=O)c2cccc(C)c2)sc2cc(OCC)ccc21.
What is the InChIKey of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
The InChIKey is PNNPWJVLSKWCIK-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-4-25-12-11-23-18-10-9-17(26-5-2)14-19(18)27-21(23)22-20(24)16-8-6-7-15(3)13-16/h6-10,13-14H,4-5,11-12H2,1-3H3/b22-21-.
What are the key properties of N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide?
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide has a molecular weight of 384.50 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide is sourced from PubChem (CID 5068215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).