(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide

C25H16Cl2FN3O5S2 — CID 59884431

IUPAC(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide
SMILESO=C1NC(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4ccc(CF)cc4)cc32)S1
InChIInChI=1S/C25H16Cl2FN3O5S2/c26-18-7-3-14(9-19(18)27)12-31-20-8-6-16(38(35,36)30-15-4-1-13(11-28)2-5-15)10-17(20)21(24(31)33)22-23(32)29-25(34)37-22/h1-10,30H,11-12H2,(H,29,32,34)/b22-21-
InChIKeyZLCCKNFPWFGIST-DQRAZIAOSA-N
MW592.46 g/mol
LogP5.50
Rot. Bonds6

About (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide

(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide (PubChem CID 59884431) has the molecular formula C25H16Cl2FN3O5S2 and a molecular weight of 592.46 g/mol. Its IUPAC name is (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide.

Molecular Properties

Compound Name(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide
PubChem CID59884431
Molecular FormulaC25H16Cl2FN3O5S2
Molecular Weight592.46 g/mol
Exact Mass590.99
IUPAC Name(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide
SMILESO=C1NC(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4ccc(CF)cc4)cc32)S1
InChIInChI=1S/C25H16Cl2FN3O5S2/c26-18-7-3-14(9-19(18)27)12-31-20-8-6-16(38(35,36)30-15-4-1-13(11-28)2-5-15)10-17(20)21(24(31)33)22-23(32)29-25(34)37-22/h1-10,30H,11-12H2,(H,29,32,34)/b22-21-
InChIKeyZLCCKNFPWFGIST-DQRAZIAOSA-N
XLogP5.50
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.46
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-piperidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618280
2-[1-(3,4-Dichlorobenzyl)-2-oxo-5-(thiomorpholinosulfonyl)indolin-3-ylidene]malononitrile
CID 42618286
2-[1-[(3,4-Dichlorophenyl)methyl]-2-oxo-5-pyrrolidin-1-ylsulfonylindol-3-ylidene]propanedinitrile
CID 42618293
4-[[(5Z)-5-(1-benzyl-5-chloro-2-oxoindol-3-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide
CID 145966173
N-cyclohexyl-3-(3,4-dichlorobenzyl)-2-keto-3-methyl-indoline-5-sulfonamide
CID 46947932
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 59884412
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-fluorophenyl)-2-oxoindole-5-sulfonamide
CID 59908282
3-[(3,4-dichlorophenyl)methylidene]-2-oxo-N-[4-(trifluoromethyl)phenyl]-1H-indole-5-sulfonamide
CID 70001523
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-fluorophenyl)-2-oxoindole-5-sulfonamide
CID 72593481
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-2-oxo-N-[3-(trifluoromethyl)phenyl]indole-5-sulfonamide
CID 73460213
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide
CID 73460219
(3E)-3-[(4-chlorophenyl)methylidene]-N-[(2,4-difluorophenyl)methyl]-N,1-dimethyl-2-oxoindole-5-sulfonamide
CID 162525062

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide?
The IUPAC name of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide (CID 59884431) is (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide.
What is the SMILES notation for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide?
The canonical SMILES for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide is O=C1NC(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)c(Cl)c3)c3ccc(S(=O)(=O)Nc4ccc(CF)cc4)cc32)S1.
What is the InChIKey of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide?
The InChIKey is ZLCCKNFPWFGIST-DQRAZIAOSA-N. The full InChI is InChI=1S/C25H16Cl2FN3O5S2/c26-18-7-3-14(9-19(18)27)12-31-20-8-6-16(38(35,36)30-15-4-1-13(11-28)2-5-15)10-17(20)21(24(31)33)22-23(32)29-25(34)37-22/h1-10,30H,11-12H2,(H,29,32,34)/b22-21-.
What are the key properties of (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide?
(3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide has a molecular weight of 592.46 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(3,4-dichlorophenyl)methyl]-3-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-[4-(fluoromethyl)phenyl]-2-oxoindole-5-sulfonamide is sourced from PubChem (CID 59884431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).