(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

C18H12BrN3O3S2 — CID 66488536

IUPAC(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/C(=O)N2N=C(c3cccc(Br)c3)CC2c2cccs2)S1
InChIInChI=1S/C18H12BrN3O3S2/c19-11-4-1-3-10(7-11)12-8-13(14-5-2-6-26-14)22(21-12)16(23)9-15-17(24)20-18(25)27-15/h1-7,9,13H,8H2,(H,20,24,25)/b15-9-
InChIKeyLWVANKPRITWLJA-DHDCSXOGSA-N
MW462.35 g/mol
LogP4.06
Rot. Bonds3

About (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66488536) has the molecular formula C18H12BrN3O3S2 and a molecular weight of 462.35 g/mol. Its IUPAC name is (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID66488536
Molecular FormulaC18H12BrN3O3S2
Molecular Weight462.35 g/mol
Exact Mass460.95
IUPAC Name(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/C(=O)N2N=C(c3cccc(Br)c3)CC2c2cccs2)S1
InChIInChI=1S/C18H12BrN3O3S2/c19-11-4-1-3-10(7-11)12-8-13(14-5-2-6-26-14)22(21-12)16(23)9-15-17(24)20-18(25)27-15/h1-7,9,13H,8H2,(H,20,24,25)/b15-9-
InChIKeyLWVANKPRITWLJA-DHDCSXOGSA-N
XLogP4.06
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488816
(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488418
(5Z)-5-[2-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488371
(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488166
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
2-(3-bromophenyl)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3093187
(5Z)-5-[2-[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488573
1-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 47081862
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
3-[2-[5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 66488861
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
[(3S)-5-(3-bromophenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 100750579

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (CID 66488536) is (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/C(=O)N2N=C(c3cccc(Br)c3)CC2c2cccs2)S1.
What is the InChIKey of (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LWVANKPRITWLJA-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12BrN3O3S2/c19-11-4-1-3-10(7-11)12-8-13(14-5-2-6-26-14)22(21-12)16(23)9-15-17(24)20-18(25)27-15/h1-7,9,13H,8H2,(H,20,24,25)/b15-9-.
What are the key properties of (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 462.35 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).