(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C19H15F2N3O5S — CID 135894797

IUPAC(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F2N3O5S/c1-10-4-3-5-12(6-10)22-19-23-17(25)16(30-19)8-11-7-14(28-2)15(29-18(20)21)9-13(11)24(26)27/h3-9,18H,1-2H3,(H,22,23,25)/b16-8-
InChIKeyHRJIPYCNPPYPID-PXNMLYILSA-N
MW435.41 g/mol
LogP4.40
Rot. Bonds6

About (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135894797) has the molecular formula C19H15F2N3O5S and a molecular weight of 435.41 g/mol. Its IUPAC name is (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135894797
Molecular FormulaC19H15F2N3O5S
Molecular Weight435.41 g/mol
Exact Mass435.07
IUPAC Name(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F2N3O5S/c1-10-4-3-5-12(6-10)22-19-23-17(25)16(30-19)8-11-7-14(28-2)15(29-18(20)21)9-13(11)24(26)27/h3-9,18H,1-2H3,(H,22,23,25)/b16-8-
InChIKeyHRJIPYCNPPYPID-PXNMLYILSA-N
XLogP4.40
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.40
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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135438949
5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135402484
N-[(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 135954523
5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135543215
2-cyclopentylimino-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 136577262
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(5-methoxy-2-nitro-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064731
2-(3-methylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486627
(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
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584
5-benzylidene-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135516156
5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135500708

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135894797) is (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cccc(C)c3)NC2=O)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is HRJIPYCNPPYPID-PXNMLYILSA-N. The full InChI is InChI=1S/C19H15F2N3O5S/c1-10-4-3-5-12(6-10)22-19-23-17(25)16(30-19)8-11-7-14(28-2)15(29-18(20)21)9-13(11)24(26)27/h3-9,18H,1-2H3,(H,22,23,25)/b16-8-.
What are the key properties of (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 435.41 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135894797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).