(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one

C20H22N3OS3+ — CID 121481354

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C20H22N3OS3/c1-3-23-17(27-18(19(23)24)20-21(2)9-11-26-20)13-16-22(10-12-25-16)14-15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3/q+1/b20-18+
InChIKeyLEEBRZDCPQONFW-CZIZESTLSA-N
MW416.62 g/mol
LogP1.90
Rot. Bonds4

About (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 121481354) has the molecular formula C20H22N3OS3+ and a molecular weight of 416.62 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID121481354
Molecular FormulaC20H22N3OS3+
Molecular Weight416.62 g/mol
Exact Mass416.09
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C20H22N3OS3/c1-3-23-17(27-18(19(23)24)20-21(2)9-11-26-20)13-16-22(10-12-25-16)14-15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3/q+1/b20-18+
InChIKeyLEEBRZDCPQONFW-CZIZESTLSA-N
XLogP1.90
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.62
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one (CID 121481354) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\SCCN2C)s/c1=C\c1scc[n+]1Cc1ccccc1.
What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is LEEBRZDCPQONFW-CZIZESTLSA-N. The full InChI is InChI=1S/C20H22N3OS3/c1-3-23-17(27-18(19(23)24)20-21(2)9-11-26-20)13-16-22(10-12-25-16)14-15-7-5-4-6-8-15/h4-8,10,12-13H,3,9,11,14H2,1-2H3/q+1/b20-18+.
What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one?
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 416.62 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-1,3-thiazolidin-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 121481354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).