(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C20H15Cl2N5OS — CID 135718431

IUPAC(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N/N=Cc2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)N1
InChIInChI=1S/C20H15Cl2N5OS/c21-16-7-6-14(17(22)8-16)10-27-11-15(9-23-25-20-24-18(28)12-29-20)19(26-27)13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,24,25,28)
InChIKeySAABAFYUGUDOOF-UHFFFAOYSA-N
MW444.35 g/mol
LogP4.46
Rot. Bonds5

About (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135718431) has the molecular formula C20H15Cl2N5OS and a molecular weight of 444.35 g/mol. Its IUPAC name is (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135718431
Molecular FormulaC20H15Cl2N5OS
Molecular Weight444.35 g/mol
Exact Mass443.04
IUPAC Name(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N/N=Cc2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)N1
InChIInChI=1S/C20H15Cl2N5OS/c21-16-7-6-14(17(22)8-16)10-27-11-15(9-23-25-20-24-18(28)12-29-20)19(26-27)13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,24,25,28)
InChIKeySAABAFYUGUDOOF-UHFFFAOYSA-N
XLogP4.46
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135718431) is (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is O=C1CS/C(=N/N=Cc2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)N1.
What is the InChIKey of (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is SAABAFYUGUDOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5OS/c21-16-7-6-14(17(22)8-16)10-27-11-15(9-23-25-20-24-18(28)12-29-20)19(26-27)13-4-2-1-3-5-13/h1-9,11H,10,12H2,(H,24,25,28).
What are the key properties of (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 444.35 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135718431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).