(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one

C22H27N3OS — CID 127037788

IUPAC(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C22H27N3OS/c1-3-4-5-6-10-17(2)23-24-22-25(21(26)16-27-22)15-19-13-9-12-18-11-7-8-14-20(18)19/h7-9,11-14H,3-6,10,15-16H2,1-2H3/b23-17+,24-22-
InChIKeyKDFQKSWCFIYXBC-XRAPFCFLSA-N
MW381.55 g/mol
LogP5.62
Rot. Bonds8

About (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 127037788) has the molecular formula C22H27N3OS and a molecular weight of 381.55 g/mol. Its IUPAC name is (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID127037788
Molecular FormulaC22H27N3OS
Molecular Weight381.55 g/mol
Exact Mass381.19
IUPAC Name(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C22H27N3OS/c1-3-4-5-6-10-17(2)23-24-22-25(21(26)16-27-22)15-19-13-9-12-18-11-7-8-14-20(18)19/h7-9,11-14H,3-6,10,15-16H2,1-2H3/b23-17+,24-22-
InChIKeyKDFQKSWCFIYXBC-XRAPFCFLSA-N
XLogP5.62
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.55
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-benzyl-2-[(Z)-naphthalen-1-ylmethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 5589754
(2E)-3-benzyl-2-(cyclopentylidenehydrazono)thiazolidin-4-one
CID 118713897
(2E)-3-benzyl-2-[(Z)-(2-methylcyclopentylidene)hydrazono]thiazolidin-4-one
CID 118713898
(2E)-3-benzyl-2-[(Z)-(3-methylcyclopentylidene)hydrazono]thiazolidin-4-one
CID 118713899
(2E)-3-benzyl-2-(cyclohexylidenehydrazono)thiazolidin-4-one
CID 118713900
(2E)-3-benzyl-2-[(Z)-(2-methylcyclohexylidene)hydrazono]thiazolidin-4-one
CID 118713901
(2E)-3-benzyl-2-[(Z)-(3-methylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 118713902
(2E)-3-benzyl-2-[(4-methylcyclohexylidene)hydrazono]thiazolidin-4-one
CID 118713903
(2E)-3-benzyl-2-[(Z)-(2-tert-butylcyclohexylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 118713904
(2E)-3-benzyl-2-(cycloheptylidenehydrazono)thiazolidin-4-one
CID 118713905
(2E)-3-benzyl-2-(cyclooctylidenehydrazono)thiazolidin-4-one
CID 118713906
(2E)-3-benzyl-2-[(Z)-1-cyclohexylethylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 118713907

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 127037788) is (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is CCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is KDFQKSWCFIYXBC-XRAPFCFLSA-N. The full InChI is InChI=1S/C22H27N3OS/c1-3-4-5-6-10-17(2)23-24-22-25(21(26)16-27-22)15-19-13-9-12-18-11-7-8-14-20(18)19/h7-9,11-14H,3-6,10,15-16H2,1-2H3/b23-17+,24-22-.
What are the key properties of (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one?
(2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 381.55 g/mol, XLogP of 5.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-(naphthalen-1-ylmethyl)-2-[(E)-octan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 127037788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).