(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C19H20N2OS2 — CID 40996770

IUPAC(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccs1)n2C
InChIInChI=1S/C19H20N2OS2/c1-3-4-6-14-8-10-16-17(13-14)24-19(21(16)2)20-18(22)11-9-15-7-5-12-23-15/h5,7-13H,3-4,6H2,1-2H3/b11-9+,20-19-
InChIKeyUHJJOUIDTUUGFV-CNAWJNABSA-N
MW356.52 g/mol
LogP4.78
Rot. Bonds5

About (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 40996770) has the molecular formula C19H20N2OS2 and a molecular weight of 356.52 g/mol. Its IUPAC name is (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID40996770
Molecular FormulaC19H20N2OS2
Molecular Weight356.52 g/mol
Exact Mass356.10
IUPAC Name(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCCc1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccs1)n2C
InChIInChI=1S/C19H20N2OS2/c1-3-4-6-14-8-10-16-17(13-14)24-19(21(16)2)20-18(22)11-9-15-7-5-12-23-15/h5,7-13H,3-4,6H2,1-2H3/b11-9+,20-19-
InChIKeyUHJJOUIDTUUGFV-CNAWJNABSA-N
XLogP4.78
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340089
N-(6-ethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 74732289
N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 78499848
ethyl 2-[6-ethyl-2-(3-thiophen-2-ylprop-2-enoylimino)-1,3-benzothiazol-3-yl]acetate
CID 74711512
(E)-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 40697371
N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892464
N-(6-acetamido-3-ethyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 5098572
(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
N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4670195
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4157826
(E)-N-(4-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152448

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 40996770) is (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCCCc1ccc2c(c1)s/c(=N\C(=O)/C=C/c1cccs1)n2C.
What is the InChIKey of (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is UHJJOUIDTUUGFV-CNAWJNABSA-N. The full InChI is InChI=1S/C19H20N2OS2/c1-3-4-6-14-8-10-16-17(13-14)24-19(21(16)2)20-18(22)11-9-15-7-5-12-23-15/h5,7-13H,3-4,6H2,1-2H3/b11-9+,20-19-.
What are the key properties of (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 356.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-butyl-3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 40996770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).