N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide

C22H23N3O4S — CID 3624212

IUPACN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H23N3O4S/c1-4-29-12-11-25-19-10-9-18(23-15(3)27)13-20(19)30-22(25)24-21(28)17-7-5-16(6-8-17)14(2)26/h5-10,13H,4,11-12H2,1-3H3,(H,23,27)/b24-22-
InChIKeyPKCYCFRSWGEVJW-GYHWCHFESA-N
MW425.51 g/mol
LogP3.64
Rot. Bonds7

About N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide (PubChem CID 3624212) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide.

Molecular Properties

Compound NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
PubChem CID3624212
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC NameN-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H23N3O4S/c1-4-29-12-11-25-19-10-9-18(23-15(3)27)13-20(19)30-22(25)24-21(28)17-7-5-16(6-8-17)14(2)26/h5-10,13H,4,11-12H2,1-3H3,(H,23,27)/b24-22-
InChIKeyPKCYCFRSWGEVJW-GYHWCHFESA-N
XLogP3.64
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
4-acetyl-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4142606
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121044537
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4117579
methyl 2-(4-tert-butylbenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5081786
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 3380933
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-ethylsulfonylbenzamide
CID 42524603
N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40849357
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568

Frequently Asked Questions

What is the IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide?
The IUPAC name of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide (CID 3624212) is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide.
What is the SMILES notation for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide?
The canonical SMILES for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide?
The InChIKey is PKCYCFRSWGEVJW-GYHWCHFESA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-4-29-12-11-25-19-10-9-18(23-15(3)27)13-20(19)30-22(25)24-21(28)17-7-5-16(6-8-17)14(2)26/h5-10,13H,4,11-12H2,1-3H3,(H,23,27)/b24-22-.
What are the key properties of N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide?
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide has a molecular weight of 425.51 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide is sourced from PubChem (CID 3624212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).