(5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

C21H13Cl4N3OS — CID 18880357

IUPAC(5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCn1cccc1/C=C1/S/C(=N\c2ccc(Cl)c(Cl)c2)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H13Cl4N3OS/c1-27-8-2-3-13(27)11-19-20(29)28(14-5-7-16(23)18(25)10-14)21(30-19)26-12-4-6-15(22)17(24)9-12/h2-11H,1H3/b19-11+,26-21-
InChIKeyCUURPGAZALNEPI-VMVATSLTSA-N
MW497.23 g/mol
LogP7.45
Rot. Bonds3

About (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 18880357) has the molecular formula C21H13Cl4N3OS and a molecular weight of 497.23 g/mol. Its IUPAC name is (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID18880357
Molecular FormulaC21H13Cl4N3OS
Molecular Weight497.23 g/mol
Exact Mass494.95
IUPAC Name(5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCn1cccc1/C=C1/S/C(=N\c2ccc(Cl)c(Cl)c2)N(c2ccc(Cl)c(Cl)c2)C1=O
InChIInChI=1S/C21H13Cl4N3OS/c1-27-8-2-3-13(27)11-19-20(29)28(14-5-7-16(23)18(25)10-14)21(30-19)26-12-4-6-15(22)17(24)9-12/h2-11H,1H3/b19-11+,26-21-
InChIKeyCUURPGAZALNEPI-VMVATSLTSA-N
XLogP7.45
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.23
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', '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 (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 18880357) is (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is Cn1cccc1/C=C1/S/C(=N\c2ccc(Cl)c(Cl)c2)N(c2ccc(Cl)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is CUURPGAZALNEPI-VMVATSLTSA-N. The full InChI is InChI=1S/C21H13Cl4N3OS/c1-27-8-2-3-13(27)11-19-20(29)28(14-5-7-16(23)18(25)10-14)21(30-19)26-12-4-6-15(22)17(24)9-12/h2-11H,1H3/b19-11+,26-21-.
What are the key properties of (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 497.23 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3,4-dichlorophenyl)-2-(3,4-dichlorophenyl)imino-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18880357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).