(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one

C20H21FN4O3S2 — CID 136899522

IUPAC(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one
SMILESCc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N\C1=N/c1cccc(F)c1
InChIInChI=1S/C20H21FN4O3S2/c1-12-16(13(2)25(24-12)20(3)7-8-30(27,28)11-20)10-17-18(23-19(26)29-17)22-15-6-4-5-14(21)9-15/h4-6,9-10H,7-8,11H2,1-3H3,(H,22,23,26)/b17-10-/t20-/m1/s1
InChIKeySKGUSYRUEPPELL-PLMLNFJUSA-N
MW448.55 g/mol
LogP3.70
Rot. Bonds3

About (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one

(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one (PubChem CID 136899522) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one
PubChem CID136899522
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one
SMILESCc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N\C1=N/c1cccc(F)c1
InChIInChI=1S/C20H21FN4O3S2/c1-12-16(13(2)25(24-12)20(3)7-8-30(27,28)11-20)10-17-18(23-19(26)29-17)22-15-6-4-5-14(21)9-15/h4-6,9-10H,7-8,11H2,1-3H3,(H,22,23,26)/b17-10-/t20-/m1/s1
InChIKeySKGUSYRUEPPELL-PLMLNFJUSA-N
XLogP3.70
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one (CID 136899522) is (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one is Cc1nn([C@]2(C)CCS(=O)(=O)C2)c(C)c1/C=C1\SC(=O)N\C1=N/c1cccc(F)c1.
What is the InChIKey of (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one?
The InChIKey is SKGUSYRUEPPELL-PLMLNFJUSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-12-16(13(2)25(24-12)20(3)7-8-30(27,28)11-20)10-17-18(23-19(26)29-17)22-15-6-4-5-14(21)9-15/h4-6,9-10H,7-8,11H2,1-3H3,(H,22,23,26)/b17-10-/t20-/m1/s1.
What are the key properties of (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one?
(5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one has a molecular weight of 448.55 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,5-dimethyl-1-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]pyrazol-4-yl]methylidene]-4-(3-fluorophenyl)imino-1,3-thiazolidin-2-one is sourced from PubChem (CID 136899522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).