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

C16H13N3OS2 — CID 4895278

IUPACN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide
SMILESO=C(C=Cc1ccsc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C16H13N3OS2/c20-15(4-1-11-5-8-21-10-11)18-12-2-3-14-13(9-12)19-7-6-17-16(19)22-14/h1-5,8-10H,6-7H2,(H,18,20)
InChIKeyYELMMKYTYKSJMK-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.68
Rot. Bonds3

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

N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide (PubChem CID 4895278) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide
PubChem CID4895278
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC NameN-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide
SMILESO=C(C=Cc1ccsc1)Nc1ccc2c(c1)N1CCN=C1S2
InChIInChI=1S/C16H13N3OS2/c20-15(4-1-11-5-8-21-10-11)18-12-2-3-14-13(9-12)19-7-6-17-16(19)22-14/h1-5,8-10H,6-7H2,(H,18,20)
InChIKeyYELMMKYTYKSJMK-UHFFFAOYSA-N
XLogP3.68
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.68
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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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide?
The IUPAC name of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide (CID 4895278) is N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide.
What is the SMILES notation for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide?
The canonical SMILES for N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide is O=C(C=Cc1ccsc1)Nc1ccc2c(c1)N1CCN=C1S2.
What is the InChIKey of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide?
The InChIKey is YELMMKYTYKSJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c20-15(4-1-11-5-8-21-10-11)18-12-2-3-14-13(9-12)19-7-6-17-16(19)22-14/h1-5,8-10H,6-7H2,(H,18,20).
What are the key properties of N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide?
N-(1,2-dihydroimidazo[2,1-b][1,3]benzothiazol-7-yl)-3-thiophen-3-ylprop-2-enamide has a molecular weight of 327.43 g/mol, XLogP of 3.68, 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-3-ylprop-2-enamide is sourced from PubChem (CID 4895278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).