N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide

C17H15N3OS2 — CID 4912691

IUPACN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide
SMILESCC(=CC(=O)Nc1ccc2c(c1)N1CCN=C1S2)c1cccs1
InChIInChI=1S/C17H15N3OS2/c1-11(14-3-2-8-22-14)9-16(21)19-12-4-5-15-13(10-12)20-7-6-18-17(20)23-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)
InChIKeyXVSNISRMSWJWNS-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.07
Rot. Bonds3

About N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide

N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide (PubChem CID 4912691) has the molecular formula C17H15N3OS2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide.

Molecular Properties

Compound NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide
PubChem CID4912691
Molecular FormulaC17H15N3OS2
Molecular Weight341.46 g/mol
Exact Mass341.07
IUPAC NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide
SMILESCC(=CC(=O)Nc1ccc2c(c1)N1CCN=C1S2)c1cccs1
InChIInChI=1S/C17H15N3OS2/c1-11(14-3-2-8-22-14)9-16(21)19-12-4-5-15-13(10-12)20-7-6-18-17(20)23-15/h2-5,8-10H,6-7H2,1H3,(H,19,21)
InChIKeyXVSNISRMSWJWNS-UHFFFAOYSA-N
XLogP4.07
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.07
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,NE)-N-(3-ethyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 3445350
(2E,NZ)-N-(3-allyl-6-fluorobenzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 4308035
(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7152471
(2E,NZ)-N-(6-fluoro-3-propylbenzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 7247568
(E)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 7935126
(E)-N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-thiophen-2-ylprop-2-enamide
CID 40699912
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 71962568
(2E,NZ)-N-(6-fluoro-3-(2-(methylthio)ethyl)benzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 74711662
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)acetamide
CID 12873985
(2E,NZ)-N-(3-allylbenzo[d]thiazol-2(3H)-ylidene)-3-(thiophen-2-yl)acrylamide
CID 3550433
N-(3-methyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
CID 4048199
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 4076099

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide?
The IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide (CID 4912691) is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide.
What is the SMILES notation for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide?
The canonical SMILES for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide is CC(=CC(=O)Nc1ccc2c(c1)N1CCN=C1S2)c1cccs1.
What is the InChIKey of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide?
The InChIKey is XVSNISRMSWJWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS2/c1-11(14-3-2-8-22-14)9-16(21)19-12-4-5-15-13(10-12)20-7-6-18-17(20)23-15/h2-5,8-10H,6-7H2,1H3,(H,19,21).
What are the key properties of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide?
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide has a molecular weight of 341.46 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-2-ylbut-2-enamide is sourced from PubChem (CID 4912691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).