(5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C23H20ClN3OS — CID 135957566

IUPAC(5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)cc1
InChIInChI=1S/C23H20ClN3OS/c1-14-4-10-20(11-5-14)27-15(2)12-17(16(27)3)13-21-22(28)26-23(29-21)25-19-8-6-18(24)7-9-19/h4-13H,1-3H3,(H,25,26,28)/b21-13-
InChIKeyRLJDRODNRDFUTE-BKUYFWCQSA-N
MW421.95 g/mol
LogP5.95
Rot. Bonds3

About (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 135957566) has the molecular formula C23H20ClN3OS and a molecular weight of 421.95 g/mol. Its IUPAC name is (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
PubChem CID135957566
Molecular FormulaC23H20ClN3OS
Molecular Weight421.95 g/mol
Exact Mass421.10
IUPAC Name(5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)cc1
InChIInChI=1S/C23H20ClN3OS/c1-14-4-10-20(11-5-14)27-15(2)12-17(16(27)3)13-21-22(28)26-23(29-21)25-19-8-6-18(24)7-9-19/h4-13H,1-3H3,(H,25,26,28)/b21-13-
InChIKeyRLJDRODNRDFUTE-BKUYFWCQSA-N
XLogP5.95
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 135957566) is (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1ccc(-n2c(C)cc(/C=C3\S/C(=N/c4ccc(Cl)cc4)NC3=O)c2C)cc1.
What is the InChIKey of (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
The InChIKey is RLJDRODNRDFUTE-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H20ClN3OS/c1-14-4-10-20(11-5-14)27-15(2)12-17(16(27)3)13-21-22(28)26-23(29-21)25-19-8-6-18(24)7-9-19/h4-13H,1-3H3,(H,25,26,28)/b21-13-.
What are the key properties of (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 421.95 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-chlorophenyl)imino-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135957566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).