N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide

C23H28N2O4S — CID 43937492

IUPACN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C23H28N2O4S/c1-5-28-13-12-25-20-11-10-19(27-4)14-21(20)30-23(25)24-22(26)15-29-18-8-6-17(7-9-18)16(2)3/h6-11,14,16H,5,12-13,15H2,1-4H3/b24-23-
InChIKeyXFEVKMXBXHDZGU-VHXPQNKSSA-N
MW428.55 g/mol
LogP4.38
Rot. Bonds9

About N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 43937492) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID43937492
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCCOCCn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc(OC)ccc21
InChIInChI=1S/C23H28N2O4S/c1-5-28-13-12-25-20-11-10-19(27-4)14-21(20)30-23(25)24-22(26)15-29-18-8-6-17(7-9-18)16(2)3/h6-11,14,16H,5,12-13,15H2,1-4H3/b24-23-
InChIKeyXFEVKMXBXHDZGU-VHXPQNKSSA-N
XLogP4.38
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenoxy)acetamide
CID 43937490
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenoxy)acetamide
CID 43938018
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4106626
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 40509046
methyl 3-(2-ethoxyethyl)-2-[2-(4-propan-2-ylphenyl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 41362650
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937525
ethyl 2-[6-methoxy-2-[2-(4-methoxyphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940564
ethyl 2-[2-[2-(4-chlorophenoxy)acetyl]imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997269
2-(2,4-dichlorophenoxy)-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 4121652
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938285
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 5075437

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide (CID 43937492) is N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide is CCOCCn1/c(=N/C(=O)COc2ccc(C(C)C)cc2)sc2cc(OC)ccc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is XFEVKMXBXHDZGU-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-5-28-13-12-25-20-11-10-19(27-4)14-21(20)30-23(25)24-22(26)15-29-18-8-6-17(7-9-18)16(2)3/h6-11,14,16H,5,12-13,15H2,1-4H3/b24-23-.
What are the key properties of N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide?
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 428.55 g/mol, XLogP of 4.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 43937492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).