2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

C18H13N5O2S2 — CID 40517023

IUPAC2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3sccn3c2C=C(C#N)C#N)cc1
InChIInChI=1S/C18H13N5O2S2/c1-25-14-4-2-13(3-5-14)21-16(24)11-27-17-15(8-12(9-19)10-20)23-6-7-26-18(23)22-17/h2-8H,11H2,1H3,(H,21,24)
InChIKeyZVSBDBHDDXEYMF-UHFFFAOYSA-N
MW395.47 g/mol
LogP3.57
Rot. Bonds6

About 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 40517023) has the molecular formula C18H13N5O2S2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID40517023
Molecular FormulaC18H13N5O2S2
Molecular Weight395.47 g/mol
Exact Mass395.05
IUPAC Name2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3sccn3c2C=C(C#N)C#N)cc1
InChIInChI=1S/C18H13N5O2S2/c1-25-14-4-2-13(3-5-14)21-16(24)11-27-17-15(8-12(9-19)10-20)23-6-7-26-18(23)22-17/h2-8H,11H2,1H3,(H,21,24)
InChIKeyZVSBDBHDDXEYMF-UHFFFAOYSA-N
XLogP3.57
TPSA103.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dimethylphenyl)-2-(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylacetamide
CID 40517031
2-[5-cyano-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-methylsulfanylpyrimidin-4-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16751203
N-(4-methoxyphenyl)-5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carboxamide
CID 32728329
2-[(3-cyano-6-propyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 848027
2-[[2,5-bis(4-methoxyphenyl)-1H-imidazol-4-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 15990329
2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 689230
2-[(3-cyano-6-phenyl-2-pyridinyl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1240644
N-(4-methoxyphenyl)-2-(3-methylquinoxalin-2-yl)sulfanylacetamide
CID 3361602
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625
(E)-3-(5-bromothiophen-3-yl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 39051246
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3207784
2-[(3-cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1041832

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 40517023) is 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3sccn3c2C=C(C#N)C#N)cc1.
What is the InChIKey of 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is ZVSBDBHDDXEYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2S2/c1-25-14-4-2-13(3-5-14)21-16(24)11-27-17-15(8-12(9-19)10-20)23-6-7-26-18(23)22-17/h2-8H,11H2,1H3,(H,21,24).
What are the key properties of 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 395.47 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dicyanoethenyl)imidazo[2,1-b][1,3]thiazol-6-yl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 40517023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).