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

C17H14ClN3OS — CID 25155311

IUPAC(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
SMILESCc1cn2c(/C=C3/C(=O)N(C)c4ccc(Cl)cc43)c(C)nc2s1
InChIInChI=1S/C17H14ClN3OS/c1-9-8-21-15(10(2)19-17(21)23-9)7-13-12-6-11(18)4-5-14(12)20(3)16(13)22/h4-8H,1-3H3/b13-7+
InChIKeyHRWWQTGGSBWADB-NTUHNPAUSA-N
MW343.84 g/mol
LogP4.18
Rot. Bonds1

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

(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one (PubChem CID 25155311) has the molecular formula C17H14ClN3OS and a molecular weight of 343.84 g/mol. Its IUPAC name is (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
PubChem CID25155311
Molecular FormulaC17H14ClN3OS
Molecular Weight343.84 g/mol
Exact Mass343.05
IUPAC Name(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
SMILESCc1cn2c(/C=C3/C(=O)N(C)c4ccc(Cl)cc43)c(C)nc2s1
InChIInChI=1S/C17H14ClN3OS/c1-9-8-21-15(10(2)19-17(21)23-9)7-13-12-6-11(18)4-5-14(12)20(3)16(13)22/h4-8H,1-3H3/b13-7+
InChIKeyHRWWQTGGSBWADB-NTUHNPAUSA-N
XLogP4.18
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-6-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70682322
6-chloro-3-[(6-pyridin-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70684408
(3E)-3-[(6-pyridin-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70694913
5-chloro-3-[(6-pyridin-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70696960
(3E)-6-chloro-3-[(6-methoxyimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 70696962
6-chloro-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-indol-2-one
CID 155531361
3-[(6-pyridin-4-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 155553038
(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 5473339
(3E)-3-[[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
CID 24204573
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one
CID 24205817
(3E)-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-fluoro-1H-indol-2-one
CID 24206017
(3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
CID 25159205

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one (CID 25155311) is (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one is Cc1cn2c(/C=C3/C(=O)N(C)c4ccc(Cl)cc43)c(C)nc2s1.
What is the InChIKey of (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
The InChIKey is HRWWQTGGSBWADB-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H14ClN3OS/c1-9-8-21-15(10(2)19-17(21)23-9)7-13-12-6-11(18)4-5-14(12)20(3)16(13)22/h4-8H,1-3H3/b13-7+.
What are the key properties of (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one?
(3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one has a molecular weight of 343.84 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[(2,6-dimethylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 25155311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).