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

C22H16ClN3OS — CID 25159205

IUPAC(3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
SMILESCc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H16ClN3OS/c1-12-3-5-14(6-4-12)20-19(26-11-13(2)28-22(26)25-20)10-17-16-9-15(23)7-8-18(16)24-21(17)27/h3-11H,1-2H3,(H,24,27)/b17-10+
InChIKeyYPKICSODRGDPKQ-LICLKQGHSA-N
MW405.91 g/mol
LogP5.83
Rot. Bonds2

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

(3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one (PubChem CID 25159205) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
PubChem CID25159205
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name(3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one
SMILESCc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C22H16ClN3OS/c1-12-3-5-14(6-4-12)20-19(26-11-13(2)28-22(26)25-20)10-17-16-9-15(23)7-8-18(16)24-21(17)27/h3-11H,1-2H3,(H,24,27)/b17-10+
InChIKeyYPKICSODRGDPKQ-LICLKQGHSA-N
XLogP5.83
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one 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 (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (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) is (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one is Cc1ccc(-c2nc3sc(C)cn3c2/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1.
What is the InChIKey of (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
The InChIKey is YPKICSODRGDPKQ-LICLKQGHSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-12-3-5-14(6-4-12)20-19(26-11-13(2)28-22(26)25-20)10-17-16-9-15(23)7-8-18(16)24-21(17)27/h3-11H,1-2H3,(H,24,27)/b17-10+.
What are the key properties of (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one has a molecular weight of 405.91 g/mol, XLogP of 5.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 25159205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).