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

C25H22N3O3S3+ — CID 90385408

IUPACmethyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C25H22N3O3S3/c1-26-18-10-6-7-11-19(18)33-25(26)23-24(30)28(16-22(29)31-2)21(34-23)14-20-27(12-13-32-20)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3/q+1/b25-23+
InChIKeyISYAQYIKDAAKIK-WJTDDFOZSA-N
MW508.67 g/mol
LogP2.62
Rot. Bonds5

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

methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate (PubChem CID 90385408) has the molecular formula C25H22N3O3S3+ and a molecular weight of 508.67 g/mol. Its IUPAC name is methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
PubChem CID90385408
Molecular FormulaC25H22N3O3S3+
Molecular Weight508.67 g/mol
Exact Mass508.08
IUPAC Namemethyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate
SMILESCOC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C25H22N3O3S3/c1-26-18-10-6-7-11-19(18)33-25(26)23-24(30)28(16-22(29)31-2)21(34-23)14-20-27(12-13-32-20)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3/q+1/b25-23+
InChIKeyISYAQYIKDAAKIK-WJTDDFOZSA-N
XLogP2.62
TPSA55.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.67
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate (CID 90385408) is methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate is COC(=O)Cn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.
What is the InChIKey of methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?
The InChIKey is ISYAQYIKDAAKIK-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H22N3O3S3/c1-26-18-10-6-7-11-19(18)33-25(26)23-24(30)28(16-22(29)31-2)21(34-23)14-20-27(12-13-32-20)15-17-8-4-3-5-9-17/h3-14H,15-16H2,1-2H3/q+1/b25-23+.
What are the key properties of methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate?
methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate has a molecular weight of 508.67 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 90385408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).