(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H19N3O4S2 — CID 92857771

IUPAC(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(/C=C3/C(=O)N(c4ccccc4)N=C3C)C2=O)cc1OC
InChIInChI=1S/C23H19N3O4S2/c1-14-17(21(27)26(24-14)16-7-5-4-6-8-16)13-25-22(28)20(32-23(25)31)12-15-9-10-18(29-2)19(11-15)30-3/h4-13H,1-3H3/b17-13+,20-12-
InChIKeyIOURKPNVJZEKTF-QYPGPBEHSA-N
MW465.56 g/mol
LogP4.21
Rot. Bonds5

About (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 92857771) has the molecular formula C23H19N3O4S2 and a molecular weight of 465.56 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID92857771
Molecular FormulaC23H19N3O4S2
Molecular Weight465.56 g/mol
Exact Mass465.08
IUPAC Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccc(/C=C2\SC(=S)N(/C=C3/C(=O)N(c4ccccc4)N=C3C)C2=O)cc1OC
InChIInChI=1S/C23H19N3O4S2/c1-14-17(21(27)26(24-14)16-7-5-4-6-8-16)13-25-22(28)20(32-23(25)31)12-15-9-10-18(29-2)19(11-15)30-3/h4-13H,1-3H3/b17-13+,20-12-
InChIKeyIOURKPNVJZEKTF-QYPGPBEHSA-N
XLogP4.21
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', '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-[(3,4-dimethoxyphenyl)methylidene]-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5467868
ethyl (4E)-4-[[(5Z)-5-[(3-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
CID 92531342
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 5286690
4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1007610
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-5-methylpyrazol-3-one
CID 1068746
4-[(3,4-dimethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 903796
(4E)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 44807683
5-[[3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3999139
3-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 5346699
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1416350
[2-methoxy-4-[(E)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] methanesulfonate
CID 2287924
4-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 1047386

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 92857771) is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(/C=C2\SC(=S)N(/C=C3/C(=O)N(c4ccccc4)N=C3C)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is IOURKPNVJZEKTF-QYPGPBEHSA-N. The full InChI is InChI=1S/C23H19N3O4S2/c1-14-17(21(27)26(24-14)16-7-5-4-6-8-16)13-25-22(28)20(32-23(25)31)12-15-9-10-18(29-2)19(11-15)30-3/h4-13H,1-3H3/b17-13+,20-12-.
What are the key properties of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 465.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 92857771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).