(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H23N3OS2 — CID 6192716

IUPAC(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H23N3OS2/c27-21-19(29-22(28)24-21)9-17-13-26(18-4-2-1-3-5-18)25-20(17)23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16H,6-8,10-12H2,(H,24,27,28)/b19-9-
InChIKeyCGNUCPGLOHQXSZ-OCKHKDLRSA-N
MW421.59 g/mol
LogP4.83
Rot. Bonds3

About (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 6192716) has the molecular formula C23H23N3OS2 and a molecular weight of 421.59 g/mol. Its IUPAC name is (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID6192716
Molecular FormulaC23H23N3OS2
Molecular Weight421.59 g/mol
Exact Mass421.13
IUPAC Name(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H23N3OS2/c27-21-19(29-22(28)24-21)9-17-13-26(18-4-2-1-3-5-18)25-20(17)23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16H,6-8,10-12H2,(H,24,27,28)/b19-9-
InChIKeyCGNUCPGLOHQXSZ-OCKHKDLRSA-N
XLogP4.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', '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-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6192724
3-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 4700300
(5E)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-3-heptyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6387395
11-[5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4700303
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1396050
(5Z)-5-[[3-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1278584
(5Z)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 140627904
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328502
(5E)-5-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1415803
5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173098079
(5Z)-5-[[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87520341
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 6192716) is (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CGNUCPGLOHQXSZ-OCKHKDLRSA-N. The full InChI is InChI=1S/C23H23N3OS2/c27-21-19(29-22(28)24-21)9-17-13-26(18-4-2-1-3-5-18)25-20(17)23-10-14-6-15(11-23)8-16(7-14)12-23/h1-5,9,13-16H,6-8,10-12H2,(H,24,27,28)/b19-9-.
What are the key properties of (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 421.59 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-(1-adamantyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 6192716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).