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

C20H15N3OS — CID 56963902

IUPAC(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
SMILESCc1cn2c(/C=C3/C(=O)Nc4c3ccc3ccccc43)c(C)nc2s1
InChIInChI=1S/C20H15N3OS/c1-11-10-23-17(12(2)21-20(23)25-11)9-16-15-8-7-13-5-3-4-6-14(13)18(15)22-19(16)24/h3-10H,1-2H3,(H,22,24)/b16-9+
InChIKeyRHZFEXNFQDXZCI-CXUHLZMHSA-N
MW345.43 g/mol
LogP4.66
Rot. Bonds1

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

(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one (PubChem CID 56963902) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
PubChem CID56963902
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
SMILESCc1cn2c(/C=C3/C(=O)Nc4c3ccc3ccccc43)c(C)nc2s1
InChIInChI=1S/C20H15N3OS/c1-11-10-23-17(12(2)21-20(23)25-11)9-16-15-8-7-13-5-3-4-6-14(13)18(15)22-19(16)24/h3-10H,1-2H3,(H,22,24)/b16-9+
InChIKeyRHZFEXNFQDXZCI-CXUHLZMHSA-N
XLogP4.66
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.66
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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Related Compounds

N~7~-[2-(1-cyclohexenyl)ethyl]-2-(2,4-dimethylphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018373
(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70682322
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
CID 70686549
(3E)-3-[(6-pyridin-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70694913
3-[[2-methyl-6-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-benzo[g]indol-2-one
CID 155523011
(3E)-3-[(6-methoxy-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
CID 155543924
3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
CID 155547504
3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 155553038
(3E)-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one
CID 155564696
N-(3-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)benzamide
CID 752434
3-(1,3-dioxoisoindol-2-yl)-N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)propanamide
CID 2999437
(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 5473339

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The IUPAC name of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one (CID 56963902) is (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one.
What is the SMILES notation for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The canonical SMILES for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one is Cc1cn2c(/C=C3/C(=O)Nc4c3ccc3ccccc43)c(C)nc2s1.
What is the InChIKey of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
The InChIKey is RHZFEXNFQDXZCI-CXUHLZMHSA-N. The full InChI is InChI=1S/C20H15N3OS/c1-11-10-23-17(12(2)21-20(23)25-11)9-16-15-8-7-13-5-3-4-6-14(13)18(15)22-19(16)24/h3-10H,1-2H3,(H,22,24)/b16-9+.
What are the key properties of (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one?
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one has a molecular weight of 345.43 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-benzo[g]indol-2-one is sourced from PubChem (CID 56963902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).