(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C19H18N4O3S2 — CID 3094403

IUPAC(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)NN=C1C
InChIInChI=1S/C19H18N4O3S2/c1-5-8-23-17(25)15(28-18(23)14-10(2)20-21-16(14)24)19-22(3)12-9-11(26-4)6-7-13(12)27-19/h5-7,9H,1,8H2,2-4H3,(H,21,24)/b18-14+,19-15-
InChIKeyJJBPRKMYIBZIEL-CBSGOVTASA-N
MW414.51 g/mol
LogP1.07
Rot. Bonds3

About (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3094403) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3094403
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)NN=C1C
InChIInChI=1S/C19H18N4O3S2/c1-5-8-23-17(25)15(28-18(23)14-10(2)20-21-16(14)24)19-22(3)12-9-11(26-4)6-7-13(12)27-19/h5-7,9H,1,8H2,2-4H3,(H,21,24)/b18-14+,19-15-
InChIKeyJJBPRKMYIBZIEL-CBSGOVTASA-N
XLogP1.07
TPSA75.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2Z,5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5442395
5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1113237
(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3094394
2-(1-cyclohexyl-3-methyl-5-oxopyrazol-4-ylidene)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3730912
(2Z,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(5-oxo-1-phenyl-3-phenyliminopyrazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 135492607
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 1101163
5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(1-methyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 1108886
(2E,5Z)-3-methyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-1,3-thiazolidin-4-one
CID 56694554
(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093958
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
(5Z)-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7101740
3-[4-[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 4046288

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3094403) is (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1/C(=O)NN=C1C.
What is the InChIKey of (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is JJBPRKMYIBZIEL-CBSGOVTASA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-5-8-23-17(25)15(28-18(23)14-10(2)20-21-16(14)24)19-22(3)12-9-11(26-4)6-7-13(12)27-19/h5-7,9H,1,8H2,2-4H3,(H,21,24)/b18-14+,19-15-.
What are the key properties of (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 414.51 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).