(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide

C18H23ClN6OS2 — CID 134013581

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
SMILESCSc1nnc(CCCNC(=O)/C=C/c2c(Cl)nc3sccn23)n1CC(C)C
InChIInChI=1S/C18H23ClN6OS2/c1-12(2)11-25-14(22-23-18(25)27-3)5-4-8-20-15(26)7-6-13-16(19)21-17-24(13)9-10-28-17/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,26)/b7-6+
InChIKeyQBXNGEXWIXKADD-VOTSOKGWSA-N
MW439.01 g/mol
LogP3.78
Rot. Bonds9

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide (PubChem CID 134013581) has the molecular formula C18H23ClN6OS2 and a molecular weight of 439.01 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
PubChem CID134013581
Molecular FormulaC18H23ClN6OS2
Molecular Weight439.01 g/mol
Exact Mass438.11
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide
SMILESCSc1nnc(CCCNC(=O)/C=C/c2c(Cl)nc3sccn23)n1CC(C)C
InChIInChI=1S/C18H23ClN6OS2/c1-12(2)11-25-14(22-23-18(25)27-3)5-4-8-20-15(26)7-6-13-16(19)21-17-24(13)9-10-28-17/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,26)/b7-6+
InChIKeyQBXNGEXWIXKADD-VOTSOKGWSA-N
XLogP3.78
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.01
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide (CID 134013581) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide is CSc1nnc(CCCNC(=O)/C=C/c2c(Cl)nc3sccn23)n1CC(C)C.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
The InChIKey is QBXNGEXWIXKADD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H23ClN6OS2/c1-12(2)11-25-14(22-23-18(25)27-3)5-4-8-20-15(26)7-6-13-16(19)21-17-24(13)9-10-28-17/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,26)/b7-6+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide has a molecular weight of 439.01 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]prop-2-enamide is sourced from PubChem (CID 134013581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).