(3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one

C20H13ClN4OS — CID 155814528

IUPAC(3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(-c3ccccc3)nc2s1
InChIInChI=1S/C20H13ClN4OS/c1-11-24-25-17(18(23-20(25)27-11)12-5-3-2-4-6-12)10-15-14-9-13(21)7-8-16(14)22-19(15)26/h2-10H,1H3,(H,22,26)/b15-10+
InChIKeyYCAUCMRZOWDLGR-XNTDXEJSSA-N
MW392.87 g/mol
LogP4.91
Rot. Bonds2

About (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 155814528) has the molecular formula C20H13ClN4OS and a molecular weight of 392.87 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID155814528
Molecular FormulaC20H13ClN4OS
Molecular Weight392.87 g/mol
Exact Mass392.05
IUPAC Name(3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1nn2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(-c3ccccc3)nc2s1
InChIInChI=1S/C20H13ClN4OS/c1-11-24-25-17(18(23-20(25)27-11)12-5-3-2-4-6-12)10-15-14-9-13(21)7-8-16(14)22-19(15)26/h2-10H,1H3,(H,22,26)/b15-10+
InChIKeyYCAUCMRZOWDLGR-XNTDXEJSSA-N
XLogP4.91
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 54.91
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 (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one (CID 155814528) is (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one is Cc1nn2c(/C=C3/C(=O)Nc4ccc(Cl)cc43)c(-c3ccccc3)nc2s1.
What is the InChIKey of (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is YCAUCMRZOWDLGR-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H13ClN4OS/c1-11-24-25-17(18(23-20(25)27-11)12-5-3-2-4-6-12)10-15-14-9-13(21)7-8-16(14)22-19(15)26/h2-10H,1H3,(H,22,26)/b15-10+.
What are the key properties of (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 392.87 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2-methyl-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 155814528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).