(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C26H22F2N4OS2 — CID 135776388

IUPAC(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCn1c2ccccc2c2cc(C=N/N=C3\NC(=O)C(Cc4ccc(SC(F)F)cc4)S3)ccc21
InChIInChI=1S/C26H22F2N4OS2/c1-2-32-21-6-4-3-5-19(21)20-13-17(9-12-22(20)32)15-29-31-26-30-24(33)23(35-26)14-16-7-10-18(11-8-16)34-25(27)28/h3-13,15,23,25H,2,14H2,1H3,(H,30,31,33)
InChIKeyPOQJELPQRJSDGS-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.29
Rot. Bonds7

About (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135776388) has the molecular formula C26H22F2N4OS2 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135776388
Molecular FormulaC26H22F2N4OS2
Molecular Weight508.62 g/mol
Exact Mass508.12
IUPAC Name(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCn1c2ccccc2c2cc(C=N/N=C3\NC(=O)C(Cc4ccc(SC(F)F)cc4)S3)ccc21
InChIInChI=1S/C26H22F2N4OS2/c1-2-32-21-6-4-3-5-19(21)20-13-17(9-12-22(20)32)15-29-31-26-30-24(33)23(35-26)14-16-7-10-18(11-8-16)34-25(27)28/h3-13,15,23,25H,2,14H2,1H3,(H,30,31,33)
InChIKeyPOQJELPQRJSDGS-UHFFFAOYSA-N
XLogP6.29
TPSA58.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.29
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)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135776388) is (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCn1c2ccccc2c2cc(C=N/N=C3\NC(=O)C(Cc4ccc(SC(F)F)cc4)S3)ccc21.
What is the InChIKey of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is POQJELPQRJSDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N4OS2/c1-2-32-21-6-4-3-5-19(21)20-13-17(9-12-22(20)32)15-29-31-26-30-24(33)23(35-26)14-16-7-10-18(11-8-16)34-25(27)28/h3-13,15,23,25H,2,14H2,1H3,(H,30,31,33).
What are the key properties of (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 508.62 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-[[4-(difluoromethylsulfanyl)phenyl]methyl]-2-[(9-ethylcarbazol-3-yl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135776388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).