ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate

C25H24N2O5S2 — CID 58803617

IUPACethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)/C(C(=O)c1ccccc1)=c1\s/c(=C2\Sc3ccc(OC)cc3N2C)c(=O)n1CC
InChIInChI=1S/C25H24N2O5S2/c1-5-27-22(29)21(24-26(3)17-14-16(31-4)12-13-18(17)33-24)34-23(27)19(25(30)32-6-2)20(28)15-10-8-7-9-11-15/h7-14H,5-6H2,1-4H3/b23-19-,24-21-
InChIKeyYAAWKJFXDPOOLM-LGGASEKISA-N
MW496.61 g/mol
LogP2.84
Rot. Bonds6

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

ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate (PubChem CID 58803617) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate
PubChem CID58803617
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Nameethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate
SMILESCCOC(=O)/C(C(=O)c1ccccc1)=c1\s/c(=C2\Sc3ccc(OC)cc3N2C)c(=O)n1CC
InChIInChI=1S/C25H24N2O5S2/c1-5-27-22(29)21(24-26(3)17-14-16(31-4)12-13-18(17)33-24)34-23(27)19(25(30)32-6-2)20(28)15-10-8-7-9-11-15/h7-14H,5-6H2,1-4H3/b23-19-,24-21-
InChIKeyYAAWKJFXDPOOLM-LGGASEKISA-N
XLogP2.84
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate?
The IUPAC name of ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate (CID 58803617) is ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate.
What is the SMILES notation for ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate?
The canonical SMILES for ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate is CCOC(=O)/C(C(=O)c1ccccc1)=c1\s/c(=C2\Sc3ccc(OC)cc3N2C)c(=O)n1CC.
What is the InChIKey of ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate?
The InChIKey is YAAWKJFXDPOOLM-LGGASEKISA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-5-27-22(29)21(24-26(3)17-14-16(31-4)12-13-18(17)33-24)34-23(27)19(25(30)32-6-2)20(28)15-10-8-7-9-11-15/h7-14H,5-6H2,1-4H3/b23-19-,24-21-.
What are the key properties of ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate?
ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate has a molecular weight of 496.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]-3-oxo-3-phenylpropanoate is sourced from PubChem (CID 58803617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).