(2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C29H24BrN5O2S2 — CID 135647227

IUPAC(2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N/C3=N\c3cccc(Br)c3)n(CC)c2=O)Sc2ccccc21
InChIInChI=1S/C29H24BrN5O2S2/c1-3-33-21-15-8-9-16-22(21)38-29(33)24-27(37)34(4-2)28(39-24)23-25(31-19-12-10-11-18(30)17-19)32-35(26(23)36)20-13-6-5-7-14-20/h5-17H,3-4H2,1-2H3,(H,31,32)/b28-23+,29-24-
InChIKeyIDMIJQZRZUXIER-ABHBNJMISA-N
MW618.58 g/mol
LogP4.82
Rot. Bonds4

About (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 135647227) has the molecular formula C29H24BrN5O2S2 and a molecular weight of 618.58 g/mol. Its IUPAC name is (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID135647227
Molecular FormulaC29H24BrN5O2S2
Molecular Weight618.58 g/mol
Exact Mass617.06
IUPAC Name(2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N/C3=N\c3cccc(Br)c3)n(CC)c2=O)Sc2ccccc21
InChIInChI=1S/C29H24BrN5O2S2/c1-3-33-21-15-8-9-16-22(21)38-29(33)24-27(37)34(4-2)28(39-24)23-25(31-19-12-10-11-18(30)17-19)32-35(26(23)36)20-13-6-5-7-14-20/h5-17H,3-4H2,1-2H3,(H,31,32)/b28-23+,29-24-
InChIKeyIDMIJQZRZUXIER-ABHBNJMISA-N
XLogP4.82
TPSA69.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 135647227) is (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1/C(=c2/s/c(=C3/C(=O)N(c4ccccc4)N/C3=N\c3cccc(Br)c3)n(CC)c2=O)Sc2ccccc21.
What is the InChIKey of (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is IDMIJQZRZUXIER-ABHBNJMISA-N. The full InChI is InChI=1S/C29H24BrN5O2S2/c1-3-33-21-15-8-9-16-22(21)38-29(33)24-27(37)34(4-2)28(39-24)23-25(31-19-12-10-11-18(30)17-19)32-35(26(23)36)20-13-6-5-7-14-20/h5-17H,3-4H2,1-2H3,(H,31,32)/b28-23+,29-24-.
What are the key properties of (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 618.58 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-[3-(3-bromophenyl)imino-5-oxo-1-phenylpyrazolidin-4-ylidene]-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135647227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).