(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one

C21H14ClNO2S — CID 2204511

IUPAC(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
SMILESO=C(/C=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccs1
InChIInChI=1S/C21H14ClNO2S/c22-17-8-3-1-6-14(17)13-23-18-9-4-2-7-15(18)16(21(23)25)12-19(24)20-10-5-11-26-20/h1-12H,13H2/b16-12-
InChIKeyMGJSPMCRFZGDAO-VBKFSLOCSA-N
MW379.87 g/mol
LogP5.21
Rot. Bonds4

About (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one

(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one (PubChem CID 2204511) has the molecular formula C21H14ClNO2S and a molecular weight of 379.87 g/mol. Its IUPAC name is (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one.

Molecular Properties

Compound Name(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
PubChem CID2204511
Molecular FormulaC21H14ClNO2S
Molecular Weight379.87 g/mol
Exact Mass379.04
IUPAC Name(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one
SMILESO=C(/C=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccs1
InChIInChI=1S/C21H14ClNO2S/c22-17-8-3-1-6-14(17)13-23-18-9-4-2-7-15(18)16(21(23)25)12-19(24)20-10-5-11-26-20/h1-12H,13H2/b16-12-
InChIKeyMGJSPMCRFZGDAO-VBKFSLOCSA-N
XLogP5.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.87
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzyl-2-oxoindol-3-ylidene)acetamide
CID 76656051
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
CID 2926890
2-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 2130912
methyl 6-[(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 19195872
(5E)-2-amino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazol-4-one
CID 56698456
N-[(2-chlorophenyl)methyl]-2-(thiophene-2-carbonyl)benzamide
CID 9401366
1-[(2,4-dichlorophenyl)methyl]-3-hydroxy-3-(2-oxo-2-thiophen-2-ylethyl)indol-2-one
CID 17077973
2-(2-oxo-2-thiophen-2-ylethyl)isoindole-1,3-dione
CID 7960051
N-[5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pyridine-4-carboxamide
CID 1385855
1-[(2-chlorophenyl)methyl]-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110552533
5-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243451
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The IUPAC name of (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one (CID 2204511) is (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one.
What is the SMILES notation for (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The canonical SMILES for (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one is O=C(/C=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccs1.
What is the InChIKey of (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
The InChIKey is MGJSPMCRFZGDAO-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H14ClNO2S/c22-17-8-3-1-6-14(17)13-23-18-9-4-2-7-15(18)16(21(23)25)12-19(24)20-10-5-11-26-20/h1-12H,13H2/b16-12-.
What are the key properties of (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one?
(3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one has a molecular weight of 379.87 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(2-chlorophenyl)methyl]-3-(2-oxo-2-thiophen-2-ylethylidene)indol-2-one is sourced from PubChem (CID 2204511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).