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

C19H18N2OS2 — CID 74732289

IUPACN-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(CC)ccc21
InChIInChI=1S/C19H18N2OS2/c1-3-11-21-16-9-7-14(4-2)13-17(16)24-19(21)20-18(22)10-8-15-6-5-12-23-15/h3,5-10,12-13H,1,4,11H2,2H3/b10-8?,20-19-
InChIKeyKCXSNMRAYOMWSW-UCOZPZNQSA-N
MW354.50 g/mol
LogP4.65
Rot. Bonds5

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

N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 74732289) has the molecular formula C19H18N2OS2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID74732289
Molecular FormulaC19H18N2OS2
Molecular Weight354.50 g/mol
Exact Mass354.09
IUPAC NameN-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(CC)ccc21
InChIInChI=1S/C19H18N2OS2/c1-3-11-21-16-9-7-14(4-2)13-17(16)24-19(21)20-18(22)10-8-15-6-5-12-23-15/h3,5-10,12-13H,1,4,11H2,2H3/b10-8?,20-19-
InChIKeyKCXSNMRAYOMWSW-UCOZPZNQSA-N
XLogP4.65
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40996770
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5098572
(E)-N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152752
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 78499848
(E)-N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 43984083
(E)-N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 41124625
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 4192747
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371
methyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 3349289
ethyl 2-[6-methoxy-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 5065600
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 3598019

Frequently Asked Questions

What is the IUPAC name of N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 74732289) is N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is C=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(CC)ccc21.
What is the InChIKey of N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is KCXSNMRAYOMWSW-UCOZPZNQSA-N. The full InChI is InChI=1S/C19H18N2OS2/c1-3-11-21-16-9-7-14(4-2)13-17(16)24-19(21)20-18(22)10-8-15-6-5-12-23-15/h3,5-10,12-13H,1,4,11H2,2H3/b10-8?,20-19-.
What are the key properties of N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 354.50 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 74732289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).