(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one

C21H17ClN2O3S — CID 9252271

IUPAC(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)ccc1OCc1csc(C)n1
InChIInChI=1S/C21H17ClN2O3S/c1-12-23-15(11-28-12)10-27-19-6-3-13(8-20(19)26-2)7-17-16-9-14(22)4-5-18(16)24-21(17)25/h3-9,11H,10H2,1-2H3,(H,24,25)/b17-7+
InChIKeyDMLNRVPKSHPZFF-REZTVBANSA-N
MW412.90 g/mol
LogP5.19
Rot. Bonds5

About (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one

(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 9252271) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID9252271
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Name(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)ccc1OCc1csc(C)n1
InChIInChI=1S/C21H17ClN2O3S/c1-12-23-15(11-28-12)10-27-19-6-3-13(8-20(19)26-2)7-17-16-9-14(22)4-5-18(16)24-21(17)25/h3-9,11H,10H2,1-2H3,(H,24,25)/b17-7+
InChIKeyDMLNRVPKSHPZFF-REZTVBANSA-N
XLogP5.19
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]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

Related Compounds

(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119
3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 2446566
(3E)-6-chloro-3-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1H-indol-2-one
CID 21370046
(3Z)-5-bromo-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 1020391
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
(3E)-6-chloro-3-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-1H-indol-2-one
CID 21370180
(4Z)-2-(3,4-dimethoxyphenyl)-4-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 17483444
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 6091635
(3Z)-5-chloro-3-[[4-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]methylidene]-1H-indol-2-one
CID 171663391
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-5-chloro-1H-indol-2-one
CID 4815875
2-[4-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4053161

Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 9252271) is (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is COc1cc(/C=C2/C(=O)Nc3ccc(Cl)cc32)ccc1OCc1csc(C)n1.
What is the InChIKey of (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is DMLNRVPKSHPZFF-REZTVBANSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-12-23-15(11-28-12)10-27-19-6-3-13(8-20(19)26-2)7-17-16-9-14(22)4-5-18(16)24-21(17)25/h3-9,11H,10H2,1-2H3,(H,24,25)/b17-7+.
What are the key properties of (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 412.90 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[3-methoxy-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 9252271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).