5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18BrN3O4S2 — CID 71833643

IUPAC5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(Br)cc1O
InChIInChI=1S/C22H18BrN3O4S2/c1-12-19(21(29)26(24(12)2)14-7-5-4-6-8-14)25-20(28)18(32-22(25)31)10-13-9-17(30-3)16(27)11-15(13)23/h4-11,27H,1-3H3
InChIKeyKMHVPGRALVKQAV-UHFFFAOYSA-N
MW532.44 g/mol
LogP4.37
Rot. Bonds4

About 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 71833643) has the molecular formula C22H18BrN3O4S2 and a molecular weight of 532.44 g/mol. Its IUPAC name is 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID71833643
Molecular FormulaC22H18BrN3O4S2
Molecular Weight532.44 g/mol
Exact Mass530.99
IUPAC Name5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(Br)cc1O
InChIInChI=1S/C22H18BrN3O4S2/c1-12-19(21(29)26(24(12)2)14-7-5-4-6-8-14)25-20(28)18(32-22(25)31)10-13-9-17(30-3)16(27)11-15(13)23/h4-11,27H,1-3H3
InChIKeyKMHVPGRALVKQAV-UHFFFAOYSA-N
XLogP4.37
TPSA76.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(5E)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6272435
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6533008
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719498
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345298
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349529
(5Z)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(3-methylsulfanylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351990
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(2-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1368680
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1283879
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1364241
2-[4-[(E)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 27421055
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773001
4-[(Z)-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207629

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 71833643) is 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cc(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(Br)cc1O.
What is the InChIKey of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMHVPGRALVKQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O4S2/c1-12-19(21(29)26(24(12)2)14-7-5-4-6-8-14)25-20(28)18(32-22(25)31)10-13-9-17(30-3)16(27)11-15(13)23/h4-11,27H,1-3H3.
What are the key properties of 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 532.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 71833643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).