N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C18H17N3O2S2 — CID 5098572

IUPACN-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C18H17N3O2S2/c1-3-21-15-8-6-13(19-12(2)22)11-16(15)25-18(21)20-17(23)9-7-14-5-4-10-24-14/h4-11H,3H2,1-2H3,(H,19,22)/b9-7?,20-18-
InChIKeyVHKFICTTZKIVDX-YFPCBEKNSA-N
MW371.49 g/mol
LogP3.88
Rot. Bonds4

About N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 5098572) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID5098572
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC NameN-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C18H17N3O2S2/c1-3-21-15-8-6-13(19-12(2)22)11-16(15)25-18(21)20-17(23)9-7-14-5-4-10-24-14/h4-11H,3H2,1-2H3,(H,19,22)/b9-7?,20-18-
InChIKeyVHKFICTTZKIVDX-YFPCBEKNSA-N
XLogP3.88
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.88
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

N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 74732289
methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3349289
(E)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 42387598
N-(3-ethyl-4-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5212529
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 78499848
methyl 2-[6-acetamido-2-[(E)-3-phenylprop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 7125467
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
(E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41124625
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40996770
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 5098572) is N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is VHKFICTTZKIVDX-YFPCBEKNSA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-3-21-15-8-6-13(19-12(2)22)11-16(15)25-18(21)20-17(23)9-7-14-5-4-10-24-14/h4-11H,3H2,1-2H3,(H,19,22)/b9-7?,20-18-.
What are the key properties of N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 371.49 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).