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

C25H24N3OS4+ — CID 121481299

IUPAC(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(SC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C25H24N3OS4/c1-4-28-22(15-21-27(12-13-31-21)16-17-8-6-5-7-9-17)33-23(24(28)29)25-26(2)19-11-10-18(30-3)14-20(19)32-25/h5-15H,4,16H2,1-3H3/q+1/b25-23+
InChIKeyTYWMFSCMVDIXOT-WJTDDFOZSA-N
MW510.76 g/mol
LogP4.19
Rot. Bonds5

About (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-methylsulfanyl-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-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 121481299) has the molecular formula C25H24N3OS4+ and a molecular weight of 510.76 g/mol. Its IUPAC name is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-methylsulfanyl-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-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID121481299
Molecular FormulaC25H24N3OS4+
Molecular Weight510.76 g/mol
Exact Mass510.08
IUPAC Name(2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(SC)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccccc1
InChIInChI=1S/C25H24N3OS4/c1-4-28-22(15-21-27(12-13-31-21)16-17-8-6-5-7-9-17)33-23(24(28)29)25-26(2)19-11-10-18(30-3)14-20(19)32-25/h5-15H,4,16H2,1-3H3/q+1/b25-23+
InChIKeyTYWMFSCMVDIXOT-WJTDDFOZSA-N
XLogP4.19
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.76
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-6-methylsulfanyl-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-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 121481299) is (2Z,5E)-2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-5-(3-methyl-6-methylsulfanyl-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-(3-methyl-6-methylsulfanyl-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-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3cc(SC)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]-3-ethyl-5-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is TYWMFSCMVDIXOT-WJTDDFOZSA-N. The full InChI is InChI=1S/C25H24N3OS4/c1-4-28-22(15-21-27(12-13-31-21)16-17-8-6-5-7-9-17)33-23(24(28)29)25-26(2)19-11-10-18(30-3)14-20(19)32-25/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]-3-ethyl-5-(3-methyl-6-methylsulfanyl-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-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 510.76 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 121481299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).