(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

C28H27N5O4S2 — CID 167785349

IUPAC(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=c3/s/c(=C(/C#N)C(N)=O)n(-c4cccc(S(=O)(=O)N(C)C)c4)c3=O)c2C)c1
InChIInChI=1S/C28H27N5O4S2/c1-17-8-6-9-21(12-17)32-18(2)13-20(19(32)3)14-25-27(35)33(28(38-25)24(16-29)26(30)34)22-10-7-11-23(15-22)39(36,37)31(4)5/h6-15H,1-5H3,(H2,30,34)/b25-14+,28-24-
InChIKeyFLZPDYKFLFHPDR-ZHDVEPOPSA-N
MW561.69 g/mol
LogP1.85
Rot. Bonds6

About (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide

(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 167785349) has the molecular formula C28H27N5O4S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
PubChem CID167785349
Molecular FormulaC28H27N5O4S2
Molecular Weight561.69 g/mol
Exact Mass561.15
IUPAC Name(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
SMILESCc1cccc(-n2c(C)cc(/C=c3/s/c(=C(/C#N)C(N)=O)n(-c4cccc(S(=O)(=O)N(C)C)c4)c3=O)c2C)c1
InChIInChI=1S/C28H27N5O4S2/c1-17-8-6-9-21(12-17)32-18(2)13-20(19(32)3)14-25-27(35)33(28(38-25)24(16-29)26(30)34)22-10-7-11-23(15-22)39(36,37)31(4)5/h6-15H,1-5H3,(H2,30,34)/b25-14+,28-24-
InChIKeyFLZPDYKFLFHPDR-ZHDVEPOPSA-N
XLogP1.85
TPSA131.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 167785349) is (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1cccc(-n2c(C)cc(/C=c3/s/c(=C(/C#N)C(N)=O)n(-c4cccc(S(=O)(=O)N(C)C)c4)c3=O)c2C)c1.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
The InChIKey is FLZPDYKFLFHPDR-ZHDVEPOPSA-N. The full InChI is InChI=1S/C28H27N5O4S2/c1-17-8-6-9-21(12-17)32-18(2)13-20(19(32)3)14-25-27(35)33(28(38-25)24(16-29)26(30)34)22-10-7-11-23(15-22)39(36,37)31(4)5/h6-15H,1-5H3,(H2,30,34)/b25-14+,28-24-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?
(2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 561.69 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-5-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-3-[3-(dimethylsulfamoyl)phenyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 167785349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).