2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C17H19N3O5S — CID 136577262

IUPAC2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N3O5S/c1-24-13-7-10(12(20(22)23)9-14(13)25-2)8-15-16(21)19-17(26-15)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,18,19,21)
InChIKeyKCSAUDPKHPACHV-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.11
Rot. Bonds5

About 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 136577262) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID136577262
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H19N3O5S/c1-24-13-7-10(12(20(22)23)9-14(13)25-2)8-15-16(21)19-17(26-15)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,18,19,21)
InChIKeyKCSAUDPKHPACHV-UHFFFAOYSA-N
XLogP3.11
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135954523
(NE)-N-[(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135489768
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-1-phenylmethanesulfonamide
CID 135896245
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949
(5E)-2-cyclopentylimino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136759026
(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135894797
(5E)-2-cyclopentylimino-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 136857990
2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135540671
(5Z)-2-cyclopentylimino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135794870
(5E)-2-cyclopentylimino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 167864296
(5E)-5-[(2-chlorophenyl)methylidene]-2-cyclopentylimino-1,3-thiazolidin-4-one
CID 136857975
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064731

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 136577262) is 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is KCSAUDPKHPACHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-24-13-7-10(12(20(22)23)9-14(13)25-2)8-15-16(21)19-17(26-15)18-11-5-3-4-6-11/h7-9,11H,3-6H2,1-2H3,(H,18,19,21).
What are the key properties of 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 377.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136577262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).