ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

C28H28N4O4S2 — CID 3848534

IUPACethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCCCCn1c(=C2C(=O)N(c3ccccc3)N=C2CC(=O)OCC)sc(=C2Sc3ccccc3N2C)c1=O
InChIInChI=1S/C28H28N4O4S2/c1-4-6-16-31-26(35)24(28-30(3)20-14-10-11-15-21(20)37-28)38-27(31)23-19(17-22(33)36-5-2)29-32(25(23)34)18-12-8-7-9-13-18/h7-15H,4-6,16-17H2,1-3H3
InChIKeyVFIODHRDORTCDU-UHFFFAOYSA-N
MW548.69 g/mol
LogP3.52
Rot. Bonds7

About ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 3848534) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
PubChem CID3848534
Molecular FormulaC28H28N4O4S2
Molecular Weight548.69 g/mol
Exact Mass548.16
IUPAC Nameethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCCCCn1c(=C2C(=O)N(c3ccccc3)N=C2CC(=O)OCC)sc(=C2Sc3ccccc3N2C)c1=O
InChIInChI=1S/C28H28N4O4S2/c1-4-6-16-31-26(35)24(28-30(3)20-14-10-11-15-21(20)37-28)38-27(31)23-19(17-22(33)36-5-2)29-32(25(23)34)18-12-8-7-9-13-18/h7-15H,4-6,16-17H2,1-3H3
InChIKeyVFIODHRDORTCDU-UHFFFAOYSA-N
XLogP3.52
TPSA84.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.69
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 3848534) is ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is CCCCn1c(=C2C(=O)N(c3ccccc3)N=C2CC(=O)OCC)sc(=C2Sc3ccccc3N2C)c1=O.
What is the InChIKey of ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The InChIKey is VFIODHRDORTCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-4-6-16-31-26(35)24(28-30(3)20-14-10-11-15-21(20)37-28)38-27(31)23-19(17-22(33)36-5-2)29-32(25(23)34)18-12-8-7-9-13-18/h7-15H,4-6,16-17H2,1-3H3.
What are the key properties of ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 548.69 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-butyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 3848534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).