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

C18H16FN3OS2 — CID 9353116

IUPAC(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-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)c2C)SC1=S
InChIInChI=1S/C18H16FN3OS2/c1-4-9-21-17(23)16(25-18(21)24)10-15-11(2)20-22(12(15)3)14-7-5-13(19)6-8-14/h4-8,10H,1,9H2,2-3H3/b16-10-
InChIKeyYJFBKSFGOBFSOE-YBEGLDIGSA-N
MW373.48 g/mol
LogP4.02
Rot. Bonds4

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

(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 9353116) has the molecular formula C18H16FN3OS2 and a molecular weight of 373.48 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID9353116
Molecular FormulaC18H16FN3OS2
Molecular Weight373.48 g/mol
Exact Mass373.07
IUPAC Name(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-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)c2C)SC1=S
InChIInChI=1S/C18H16FN3OS2/c1-4-9-21-17(23)16(25-18(21)24)10-15-11(2)20-22(12(15)3)14-7-5-13(19)6-8-14/h4-8,10H,1,9H2,2-3H3/b16-10-
InChIKeyYJFBKSFGOBFSOE-YBEGLDIGSA-N
XLogP4.02
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.02
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'}

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Related Compounds

(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
(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-[(4-fluorophenyl)methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1324112
3-[5-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 57230682
(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
(5E)-5-[[3,5-dibromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870860
(5Z)-5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1308965
(5E)-5-[(5-bromo-2-fluorophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2287310
5-[[9-methyl-4-oxo-2-(prop-2-enylamino)pyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3817520

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 9353116) is (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-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)c2C)SC1=S.
What is the InChIKey of (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is YJFBKSFGOBFSOE-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H16FN3OS2/c1-4-9-21-17(23)16(25-18(21)24)10-15-11(2)20-22(12(15)3)14-7-5-13(19)6-8-14/h4-8,10H,1,9H2,2-3H3/b16-10-.
What are the key properties of (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 373.48 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 9353116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).