methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate

C27H19ClN2O3S — CID 67036301

IUPACmethyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)n1
InChIInChI=1S/C27H19ClN2O3S/c1-33-27(32)21-16-34-23(29-21)15-30-22-10-6-5-9-20(22)25(26(30)31)24(17-7-3-2-4-8-17)18-11-13-19(28)14-12-18/h2-14,16H,15H2,1H3/b25-24+
InChIKeyMFYKAUNXUAAYRQ-OCOZRVBESA-N
MW486.98 g/mol
LogP6.09
Rot. Bonds5

About methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 67036301) has the molecular formula C27H19ClN2O3S and a molecular weight of 486.98 g/mol. Its IUPAC name is methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate
PubChem CID67036301
Molecular FormulaC27H19ClN2O3S
Molecular Weight486.98 g/mol
Exact Mass486.08
IUPAC Namemethyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)n1
InChIInChI=1S/C27H19ClN2O3S/c1-33-27(32)21-16-34-23(29-21)15-30-22-10-6-5-9-20(22)25(26(30)31)24(17-7-3-2-4-8-17)18-11-13-19(28)14-12-18/h2-14,16H,15H2,1H3/b25-24+
InChIKeyMFYKAUNXUAAYRQ-OCOZRVBESA-N
XLogP6.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036239
(3Z)-1-benzyl-3-[(4-methoxyphenyl)-phenylmethylidene]indol-2-one
CID 101359125
(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-1-[(3,4,5-trihydroxyphenyl)methyl]indol-2-one
CID 51033994
methyl 3-[[2-oxo-3-[phenyl-[4-(trifluoromethyl)phenyl]methylidene]indol-1-yl]methyl]benzoate
CID 75601743
methyl 3-[[3-[1-(4-chlorophenyl)-2-methylpropylidene]-2-oxoindol-1-yl]methyl]benzoate
CID 67036257
3-[(4-chlorophenyl)-phenylmethylidene]-1-[[3-(dihydroxymethyl)phenyl]methyl]indol-2-one
CID 123897778
methyl 3-[[2-oxo-3-[phenyl-(4-sulfamoylphenyl)methylidene]indol-1-yl]methyl]benzoate
CID 76701304
1-benzyl-3-propan-2-ylideneindol-2-one
CID 86011493
methyl 3-[[3-(3,3-dimethyl-1-phenylbutylidene)-2-oxoindol-1-yl]methyl]benzoate
CID 75602092
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
3-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-6-fluoro-2-oxoindol-1-yl]methyl]benzoic acid
CID 51034207
methyl 2-[(2,6-dichlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 113306457

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate (CID 67036301) is methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)n1.
What is the InChIKey of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is MFYKAUNXUAAYRQ-OCOZRVBESA-N. The full InChI is InChI=1S/C27H19ClN2O3S/c1-33-27(32)21-16-34-23(29-21)15-30-22-10-6-5-9-20(22)25(26(30)31)24(17-7-3-2-4-8-17)18-11-13-19(28)14-12-18/h2-14,16H,15H2,1H3/b25-24+.
What are the key properties of methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 486.98 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67036301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).