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

C18H12ClN3O3S2 — CID 66488816

IUPAC(5Z)-5-[2-[5-(2-chlorophenyl)-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(c3ccccc3Cl)CC2c2cccs2)S1
InChIInChI=1S/C18H12ClN3O3S2/c19-11-5-2-1-4-10(11)12-8-13(14-6-3-7-26-14)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-
InChIKeyUWNUFDCYLRQTDV-DHDCSXOGSA-N
MW417.90 g/mol
LogP3.95
Rot. Bonds3

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

(5Z)-5-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66488816) has the molecular formula C18H12ClN3O3S2 and a molecular weight of 417.90 g/mol. Its IUPAC name is (5Z)-5-[2-[5-(2-chlorophenyl)-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-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID66488816
Molecular FormulaC18H12ClN3O3S2
Molecular Weight417.90 g/mol
Exact Mass417.00
IUPAC Name(5Z)-5-[2-[5-(2-chlorophenyl)-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(c3ccccc3Cl)CC2c2cccs2)S1
InChIInChI=1S/C18H12ClN3O3S2/c19-11-5-2-1-4-10(11)12-8-13(14-6-3-7-26-14)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-
InChIKeyUWNUFDCYLRQTDV-DHDCSXOGSA-N
XLogP3.95
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 53.95
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-(2-chlorophenyl)-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-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488536
(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488166
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 66488807
5-bromo-2-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]benzaldehyde
CID 66488815
(2-chlorophenyl)-[(3S)-3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl]methanone
CID 97306131
(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
1-[(3R)-5-(1-hydroxynaphthalen-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 136690181
3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
(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
3-[2-(5-naphthalen-1-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488828
2-chloro-1-[(3S)-3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 930024
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[5-(2-chlorophenyl)-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-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (CID 66488816) is (5Z)-5-[2-[5-(2-chlorophenyl)-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-(2-chlorophenyl)-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-(2-chlorophenyl)-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(c3ccccc3Cl)CC2c2cccs2)S1.
What is the InChIKey of (5Z)-5-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UWNUFDCYLRQTDV-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12ClN3O3S2/c19-11-5-2-1-4-10(11)12-8-13(14-6-3-7-26-14)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-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 417.90 g/mol, XLogP of 3.95, 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-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).