3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H14ClFN2O3S — CID 3100820

IUPAC3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(NCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1Cl
InChIInChI=1S/C18H14ClFN2O3S/c1-25-15-7-6-12(9-13(15)19)21-10-22-17(23)16(26-18(22)24)8-11-4-2-3-5-14(11)20/h2-9,21H,10H2,1H3
InChIKeyUSBHHIWNFBWBMC-UHFFFAOYSA-N
MW392.84 g/mol
LogP4.59
Rot. Bonds5

About 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3100820) has the molecular formula C18H14ClFN2O3S and a molecular weight of 392.84 g/mol. Its IUPAC name is 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID3100820
Molecular FormulaC18H14ClFN2O3S
Molecular Weight392.84 g/mol
Exact Mass392.04
IUPAC Name3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(NCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1Cl
InChIInChI=1S/C18H14ClFN2O3S/c1-25-15-7-6-12(9-13(15)19)21-10-22-17(23)16(26-18(22)24)8-11-4-2-3-5-14(11)20/h2-9,21H,10H2,1H3
InChIKeyUSBHHIWNFBWBMC-UHFFFAOYSA-N
XLogP4.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-[(3-chloro-4-methoxyanilino)methyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1205442
3-[(3-chloro-4-methoxyanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2872009
5-[(2-methoxyphenyl)methylidene]-3-[[3-(trifluoromethyl)anilino]methyl]-1,3-thiazolidine-2,4-dione
CID 4091963
methyl 2-chloro-5-[[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]benzoate
CID 126167480
(5E)-3-[(3-chloroanilino)methyl]-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 45105339
N-(3-chloro-4-fluorophenyl)-2-[(5E)-2,4-dioxo-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126231265
N-(3-chloro-4-fluorophenyl)-2-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126223906
2-[2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 3660824
2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 3938315
N-(3-chloro-4-methoxyphenyl)-2-[(5E)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126280070
N-(4-chlorophenyl)-2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 16632000
N-(4-chlorophenyl)-2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 124654366

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 3100820) is 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(NCN2C(=O)SC(=Cc3ccccc3F)C2=O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is USBHHIWNFBWBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O3S/c1-25-15-7-6-12(9-13(15)19)21-10-22-17(23)16(26-18(22)24)8-11-4-2-3-5-14(11)20/h2-9,21H,10H2,1H3.
What are the key properties of 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.84 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-methoxyanilino)methyl]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3100820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).