4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

C24H22N4O6S3 — CID 3154290

IUPAC4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C
InChIInChI=1S/C24H22N4O6S3/c1-5-27-22(30)20(24-26(3)17-12-15(34-4)8-11-18(17)35-24)36-23(27)19-13(2)25-28(21(19)29)14-6-9-16(10-7-14)37(31,32)33/h6-12H,5H2,1-4H3,(H,31,32,33)/b23-19-,24-20-
InChIKeyXKXLYRJOPHCYRK-SRPFLQSCSA-N
MW558.66 g/mol
LogP2.07
Rot. Bonds4

About 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid

4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (PubChem CID 3154290) has the molecular formula C24H22N4O6S3 and a molecular weight of 558.66 g/mol. Its IUPAC name is 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
PubChem CID3154290
Molecular FormulaC24H22N4O6S3
Molecular Weight558.66 g/mol
Exact Mass558.07
IUPAC Name4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
SMILESCCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C
InChIInChI=1S/C24H22N4O6S3/c1-5-27-22(30)20(24-26(3)17-12-15(34-4)8-11-18(17)35-24)36-23(27)19-13(2)25-28(21(19)29)14-6-9-16(10-7-14)37(31,32)33/h6-12H,5H2,1-4H3,(H,31,32,33)/b23-19-,24-20-
InChIKeyXKXLYRJOPHCYRK-SRPFLQSCSA-N
XLogP2.07
TPSA121.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid 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 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The IUPAC name of 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid (CID 3154290) is 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The canonical SMILES for 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C.
What is the InChIKey of 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
The InChIKey is XKXLYRJOPHCYRK-SRPFLQSCSA-N. The full InChI is InChI=1S/C24H22N4O6S3/c1-5-27-22(30)20(24-26(3)17-12-15(34-4)8-11-18(17)35-24)36-23(27)19-13(2)25-28(21(19)29)14-6-9-16(10-7-14)37(31,32)33/h6-12H,5H2,1-4H3,(H,31,32,33)/b23-19-,24-20-.
What are the key properties of 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid?
4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid has a molecular weight of 558.66 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid is sourced from PubChem (CID 3154290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).