(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

C21H21N3O3S — CID 7125403

IUPAC(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H21N3O3S/c1-15(25)22-17-9-10-18-19(14-17)28-21(24(18)12-13-27-2)23-20(26)11-8-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-8+,23-21-
InChIKeyPUBBACSELGMXAD-ARDXNMSASA-N
MW395.48 g/mol
LogP3.45
Rot. Bonds6

About (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide

(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (PubChem CID 7125403) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
PubChem CID7125403
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide
SMILESCOCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C21H21N3O3S/c1-15(25)22-17-9-10-18-19(14-17)28-21(24(18)12-13-27-2)23-20(26)11-8-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-8+,23-21-
InChIKeyPUBBACSELGMXAD-ARDXNMSASA-N
XLogP3.45
TPSA72.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,NZ)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-3-(2-chlorophenyl)acrylamide
CID 9615270
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 3565390
(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 7125404
(2E,NZ)-N-(6-acetamido-3-(2-ethoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-3-(2-chlorophenyl)acrylamide
CID 9615265
(Z)-N-(6-acetamido-3-(prop-2-yn-1-yl)benzo[d]thiazol-2(3H)-ylidene)-3-fluorobenzamide
CID 4112962
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-3-fluorobenzamide
CID 4232529
(Z)-N-(4-fluoro-3-propylbenzo[d]thiazol-2(3H)-ylidene)cinnamamide
CID 7247598
3-[benzyl(methyl)amino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 162660894
(Z)-N-(6-acetamido-3-(2-ethoxyethyl)benzo[d]thiazol-2(3H)-ylidene)isobutyramide
CID 4179269
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)-3-methylbenzamide
CID 3602637
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 4049037
(Z)-N-(6-acetamido-3-(2-methoxyethyl)benzo[d]thiazol-2(3H)-ylidene)acetamide
CID 4106006

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide (CID 7125403) is (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is COCCn1/c(=N/C(=O)/C=C/c2ccccc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
The InChIKey is PUBBACSELGMXAD-ARDXNMSASA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-15(25)22-17-9-10-18-19(14-17)28-21(24(18)12-13-27-2)23-20(26)11-8-16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-8+,23-21-.
What are the key properties of (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide?
(E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide has a molecular weight of 395.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenylprop-2-enamide is sourced from PubChem (CID 7125403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).