(5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H13ClFN3OS2 — CID 8858676

IUPAC(5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)SC1=S
InChIInChI=1S/C17H13ClFN3OS2/c1-3-8-21-16(23)14(25-17(21)24)9-13-10(2)20-22(15(13)18)12-6-4-11(19)5-7-12/h3-7,9H,1,8H2,2H3/b14-9-
InChIKeyABCQUOUFINXBJG-ZROIWOOFSA-N
MW393.90 g/mol
LogP4.36
Rot. Bonds4

About (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 8858676) has the molecular formula C17H13ClFN3OS2 and a molecular weight of 393.90 g/mol. Its IUPAC name is (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID8858676
Molecular FormulaC17H13ClFN3OS2
Molecular Weight393.90 g/mol
Exact Mass393.02
IUPAC Name(5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)SC1=S
InChIInChI=1S/C17H13ClFN3OS2/c1-3-8-21-16(23)14(25-17(21)24)9-13-10(2)20-22(15(13)18)12-6-4-11(19)5-7-12/h3-7,9H,1,8H2,2H3/b14-9-
InChIKeyABCQUOUFINXBJG-ZROIWOOFSA-N
XLogP4.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9353116
(5Z)-5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40722890
6-[4-(4-fluorophenyl)piperazin-1-yl]-1,4-dimethyl-2-oxo-5-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyridine-3-carbonitrile
CID 23428989
2-[(5Z)-5-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 71574991
5-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2934137
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870860
(5E)-5-[[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 8832575
(5E)-3-ethyl-5-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2373249
(5E)-5-[[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18817560
5-[(3,5-dichloro-4-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2891170
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
5-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 8858676) is (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)SC1=S.
What is the InChIKey of (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is ABCQUOUFINXBJG-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13ClFN3OS2/c1-3-8-21-16(23)14(25-17(21)24)9-13-10(2)20-22(15(13)18)12-6-4-11(19)5-7-12/h3-7,9H,1,8H2,2H3/b14-9-.
What are the key properties of (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 393.90 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 8858676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).