(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one

C16H12ClN3OS — CID 70682322

IUPAC(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1cn2c(/C=C3/C(=O)Nc4cc(Cl)ccc43)c(C)nc2s1
InChIInChI=1S/C16H12ClN3OS/c1-8-7-20-14(9(2)18-16(20)22-8)6-12-11-4-3-10(17)5-13(11)19-15(12)21/h3-7H,1-2H3,(H,19,21)/b12-6+
InChIKeyDGQKXYPKKFYYLD-WUXMJOGZSA-N
MW329.81 g/mol
LogP4.16
Rot. Bonds1

About (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one (PubChem CID 70682322) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
PubChem CID70682322
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
SMILESCc1cn2c(/C=C3/C(=O)Nc4cc(Cl)ccc43)c(C)nc2s1
InChIInChI=1S/C16H12ClN3OS/c1-8-7-20-14(9(2)18-16(20)22-8)6-12-11-4-3-10(17)5-13(11)19-15(12)21/h3-7H,1-2H3,(H,19,21)/b12-6+
InChIKeyDGQKXYPKKFYYLD-WUXMJOGZSA-N
XLogP4.16
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one (CID 70682322) is (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one is Cc1cn2c(/C=C3/C(=O)Nc4cc(Cl)ccc43)c(C)nc2s1.
What is the InChIKey of (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
The InChIKey is DGQKXYPKKFYYLD-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-8-7-20-14(9(2)18-16(20)22-8)6-12-11-4-3-10(17)5-13(11)19-15(12)21/h3-7H,1-2H3,(H,19,21)/b12-6+.
What are the key properties of (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one has a molecular weight of 329.81 g/mol, XLogP of 4.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 70682322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).