(2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

C25H23ClN5O2S3+ — CID 159196127

About (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

(2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (PubChem CID 159196127) has the molecular formula C25H23ClN5O2S3+ and a molecular weight of 557.15 g/mol. Its IUPAC name is (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
• PubChem CID: 159196127
• Molecular Formula: C25H23ClN5O2S3+
• Molecular Weight: 557.15 g/mol
• Exact Mass: 556.07
• IUPAC Name: (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)SC1=Nc1sc2cc(Cl)ccc2[n+]1C
• InChI: InChI=1S/C25H23ClN5O2S3/c1-5-12-31-22(33)20(23-30(6-2)21(32)19(35-23)17-9-7-8-13-28(17)3)36-25(31)27-24-29(4)16-11-10-15(26)14-18(16)34-24/h5,7-11,13-14H,1,6,12H2,2-4H3/q+1/b19-17-,23-20-
• InChIKey: VUNRRUWUTKHURI-QLNITERQSA-N
• XLogP: 3.30
• TPSA: 61.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.15
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (CID 159196127) is (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)SC1=Nc1sc2cc(Cl)ccc2[n+]1C.

What is the InChIKey of (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?

The InChIKey is VUNRRUWUTKHURI-QLNITERQSA-N. The full InChI is InChI=1S/C25H23ClN5O2S3/c1-5-12-31-22(33)20(23-30(6-2)21(32)19(35-23)17-9-7-8-13-28(17)3)36-25(31)27-24-29(4)16-11-10-15(26)14-18(16)34-24/h5,7-11,13-14H,1,6,12H2,2-4H3/q+1/b19-17-,23-20-.

What are the key properties of (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?

(2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one has a molecular weight of 557.15 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 159196127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).