3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate

C16H12N3O3S2- — CID 2387165

IUPAC3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
SMILESO=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-9-11(8-12-15(22)17-16(23)24-12)14(18-19)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,17,22,23)/p-1/b12-8-
InChIKeyDQPAROZMMGNIBJ-WQLSENKSSA-M
MW358.42 g/mol
LogP1.18
Rot. Bonds5

About 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate

3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate (PubChem CID 2387165) has the molecular formula C16H12N3O3S2- and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate.

Molecular Properties

Compound Name3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
PubChem CID2387165
Molecular FormulaC16H12N3O3S2-
Molecular Weight358.42 g/mol
Exact Mass358.03
IUPAC Name3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate
SMILESO=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2ccccc2)n1
InChIInChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-9-11(8-12-15(22)17-16(23)24-12)14(18-19)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,17,22,23)/p-1/b12-8-
InChIKeyDQPAROZMMGNIBJ-WQLSENKSSA-M
XLogP1.18
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[3-(1-benzofuran-2-yl)-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]pyrazol-1-yl]propanoate
CID 2405659
(5Z)-5-[[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 9185178
(5E)-5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 17370411
5-[[1-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4509240
(5Z)-5-[[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1396050
3-[4-[(E)-2-carboxyethenyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389007
3-[2-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 27409902
3-[4-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]-3-(3,4-dimethoxyphenyl)pyrazol-1-yl]propanoate
CID 4565903
2-(4-formyl-3-phenylpyrazol-1-yl)acetate
CID 4195588
(5Z)-5-benzylidene-2-sulfanylidene-1,3-thiazolidin-4-one
CID 139059666
(5Z)-5-[[2-(2-methylpropyl)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6224546
(5Z)-5-[[2-(3-hydroxyphenyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122580042

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate?
The IUPAC name of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate (CID 2387165) is 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate.
What is the SMILES notation for 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate?
The canonical SMILES for 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate is O=C([O-])CCn1cc(/C=C2\SC(=S)NC2=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate?
The InChIKey is DQPAROZMMGNIBJ-WQLSENKSSA-M. The full InChI is InChI=1S/C16H13N3O3S2/c20-13(21)6-7-19-9-11(8-12-15(22)17-16(23)24-12)14(18-19)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,17,22,23)/p-1/b12-8-.
What are the key properties of 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate?
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate has a molecular weight of 358.42 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoate is sourced from PubChem (CID 2387165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).