N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

C21H15N5O3S — CID 154758998

IUPACN-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
SMILESCc1cc([N+](=O)[O-])c(C#N)cc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12
InChIInChI=1S/C21H15N5O3S/c1-13-7-19(26(28)29)15(10-22)8-17(13)23-20(27)9-16-12-30-21-24-18(11-25(16)21)14-5-3-2-4-6-14/h2-8,11-12H,9H2,1H3,(H,23,27)
InChIKeyOEBDIYBBJGRQCB-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.33
Rot. Bonds5

About N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide

N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide (PubChem CID 154758998) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
PubChem CID154758998
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC NameN-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide
SMILESCc1cc([N+](=O)[O-])c(C#N)cc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12
InChIInChI=1S/C21H15N5O3S/c1-13-7-19(26(28)29)15(10-22)8-17(13)23-20(27)9-16-12-30-21-24-18(11-25(16)21)14-5-3-2-4-6-14/h2-8,11-12H,9H2,1H3,(H,23,27)
InChIKeyOEBDIYBBJGRQCB-UHFFFAOYSA-N
XLogP4.33
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The IUPAC name of N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide (CID 154758998) is N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide.
What is the SMILES notation for N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The canonical SMILES for N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide is Cc1cc([N+](=O)[O-])c(C#N)cc1NC(=O)Cc1csc2nc(-c3ccccc3)cn12.
What is the InChIKey of N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
The InChIKey is OEBDIYBBJGRQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c1-13-7-19(26(28)29)15(10-22)8-17(13)23-20(27)9-16-12-30-21-24-18(11-25(16)21)14-5-3-2-4-6-14/h2-8,11-12H,9H2,1H3,(H,23,27).
What are the key properties of N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide?
N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide has a molecular weight of 417.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyano-2-methyl-4-nitrophenyl)-2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)acetamide is sourced from PubChem (CID 154758998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).