1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea

C20H18FN3O2S2 — CID 8659545

IUPAC1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1
InChIInChI=1S/C20H18FN3O2S2/c1-13-5-4-7-15(11-13)23-19(27)22-9-10-24-18(25)17(28-20(24)26)12-14-6-2-3-8-16(14)21/h2-8,11-12H,9-10H2,1H3,(H2,22,23,27)/b17-12-
InChIKeyMLVLAQXMWZXQJO-ATVHPVEESA-N
MW415.52 g/mol
LogP4.16
Rot. Bonds5

About 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea

1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea (PubChem CID 8659545) has the molecular formula C20H18FN3O2S2 and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea
PubChem CID8659545
Molecular FormulaC20H18FN3O2S2
Molecular Weight415.52 g/mol
Exact Mass415.08
IUPAC Name1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1
InChIInChI=1S/C20H18FN3O2S2/c1-13-5-4-7-15(11-13)23-19(27)22-9-10-24-18(25)17(28-20(24)26)12-14-6-2-3-8-16(14)21/h2-8,11-12H,9-10H2,1H3,(H2,22,23,27)/b17-12-
InChIKeyMLVLAQXMWZXQJO-ATVHPVEESA-N
XLogP4.16
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(2-fluorophenyl)methylidene]-3-[(3-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665221
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-dimethylpropanamide
CID 74489233
4-benzamido-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 24658559
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
1-butyl-3-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]urea
CID 3939257
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-methylsulfonylbenzamide
CID 26184358
2,4-difluoro-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 78567983
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 4839182
(Z)-N-[2-[(5E)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylbut-2-enamide
CID 60529913

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea (CID 8659545) is 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCN2C(=O)S/C(=C\c3ccccc3F)C2=O)c1.
What is the InChIKey of 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is MLVLAQXMWZXQJO-ATVHPVEESA-N. The full InChI is InChI=1S/C20H18FN3O2S2/c1-13-5-4-7-15(11-13)23-19(27)22-9-10-24-18(25)17(28-20(24)26)12-14-6-2-3-8-16(14)21/h2-8,11-12H,9-10H2,1H3,(H2,22,23,27)/b17-12-.
What are the key properties of 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea?
1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 415.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 8659545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).