(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C26H26N3OS3+ — CID 90385257

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccccc3)n(CC)c1=O)N2C
InChIInChI=1S/C26H26N3OS3/c1-4-18-11-12-20-21(15-18)32-26(27(20)3)24-25(30)29(5-2)23(33-24)16-22-28(13-14-31-22)17-19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3/q+1/b26-24+
InChIKeyOULGFUDZIAKQGE-SHHOIMCASA-N
MW492.72 g/mol
LogP4.03
Rot. Bonds5

About (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 90385257) has the molecular formula C26H26N3OS3+ and a molecular weight of 492.72 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-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-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID90385257
Molecular FormulaC26H26N3OS3+
Molecular Weight492.72 g/mol
Exact Mass492.12
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccccc3)n(CC)c1=O)N2C
InChIInChI=1S/C26H26N3OS3/c1-4-18-11-12-20-21(15-18)32-26(27(20)3)24-25(30)29(5-2)23(33-24)16-22-28(13-14-31-22)17-19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3/q+1/b26-24+
InChIKeyOULGFUDZIAKQGE-SHHOIMCASA-N
XLogP4.03
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.72
LogP ≤ 54.03
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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Related Compounds

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CID 145952486
CID 145952486

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-(6-ethyl-3-methyl-1,3-benzothiazol-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-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 90385257) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-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-(6-ethyl-3-methyl-1,3-benzothiazol-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-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCc1ccc2c(c1)S/C(=c1/s/c(=C\c3scc[n+]3Cc3ccccc3)n(CC)c1=O)N2C.
What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is OULGFUDZIAKQGE-SHHOIMCASA-N. The full InChI is InChI=1S/C26H26N3OS3/c1-4-18-11-12-20-21(15-18)32-26(27(20)3)24-25(30)29(5-2)23(33-24)16-22-28(13-14-31-22)17-19-9-7-6-8-10-19/h6-16H,4-5,17H2,1-3H3/q+1/b26-24+.
What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 492.72 g/mol, XLogP of 4.03, 5 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-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 90385257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).