5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one

C23H20N4O3S2 — CID 1113235

IUPAC5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)N=C3C)n(C)c1=O)S2
InChIInChI=1S/C23H20N4O3S2/c1-13-18(20(28)27(24-13)14-8-6-5-7-9-14)22-26(3)21(29)19(32-22)23-25(2)16-12-15(30-4)10-11-17(16)31-23/h5-12H,1-4H3
InChIKeyYDKMZBOEAWYHLK-UHFFFAOYSA-N
MW464.57 g/mol
LogP2.34
Rot. Bonds2

About 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one

5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 1113235) has the molecular formula C23H20N4O3S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
PubChem CID1113235
Molecular FormulaC23H20N4O3S2
Molecular Weight464.57 g/mol
Exact Mass464.10
IUPAC Name5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)N=C3C)n(C)c1=O)S2
InChIInChI=1S/C23H20N4O3S2/c1-13-18(20(28)27(24-13)14-8-6-5-7-9-14)22-26(3)21(29)19(32-22)23-25(2)16-12-15(30-4)10-11-17(16)31-23/h5-12H,1-4H3
InChIKeyYDKMZBOEAWYHLK-UHFFFAOYSA-N
XLogP2.34
TPSA67.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one (CID 1113235) is 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)C(=c1sc(=C3C(=O)N(c4ccccc4)N=C3C)n(C)c1=O)S2.
What is the InChIKey of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is YDKMZBOEAWYHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S2/c1-13-18(20(28)27(24-13)14-8-6-5-7-9-14)22-26(3)21(29)19(32-22)23-25(2)16-12-15(30-4)10-11-17(16)31-23/h5-12H,1-4H3.
What are the key properties of 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one?
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 464.57 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-methyl-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 1113235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).