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

C25H24N3OS3+ — CID 90385293

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C25H24N3OS3/c1-4-28-22(15-21-27(12-13-30-21)16-18-8-6-5-7-9-18)32-23(24(28)29)25-26(3)19-11-10-17(2)14-20(19)31-25/h5-15H,4,16H2,1-3H3/q+1/b25-23+
InChIKeyMMWYONBZWVQASN-WJTDDFOZSA-N
MW478.69 g/mol
LogP3.77
Rot. Bonds4

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

(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 90385293) has the molecular formula C25H24N3OS3+ and a molecular weight of 478.69 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
PubChem CID90385293
Molecular FormulaC25H24N3OS3+
Molecular Weight478.69 g/mol
Exact Mass478.11
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C25H24N3OS3/c1-4-28-22(15-21-27(12-13-30-21)16-18-8-6-5-7-9-18)32-23(24(28)29)25-26(3)19-11-10-17(2)14-20(19)31-25/h5-15H,4,16H2,1-3H3/q+1/b25-23+
InChIKeyMMWYONBZWVQASN-WJTDDFOZSA-N
XLogP3.77
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.69
LogP ≤ 53.77
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]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (CID 90385293) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3cc(C)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1.
What is the InChIKey of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
The InChIKey is MMWYONBZWVQASN-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H24N3OS3/c1-4-28-22(15-21-27(12-13-30-21)16-18-8-6-5-7-9-18)32-23(24(28)29)25-26(3)19-11-10-17(2)14-20(19)31-25/h5-15H,4,16H2,1-3H3/q+1/b25-23+.
What are the key properties of (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one?
(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 478.69 g/mol, XLogP of 3.77, 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]-5-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 90385293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).