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

C25H25ClN5O2S3+ — CID 159196129

About (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-propan-2-yl-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-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (PubChem CID 159196129) has the molecular formula C25H25ClN5O2S3+ and a molecular weight of 559.16 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-propan-2-yl-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-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
• PubChem CID: 159196129
• Molecular Formula: C25H25ClN5O2S3+
• Molecular Weight: 559.16 g/mol
• Exact Mass: 558.09
• IUPAC Name: (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
• SMILES: CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C1\SC(=Nc2sc3cc(Cl)ccc3[n+]2C)N(C(C)C)C1=O
• InChI: InChI=1S/C25H25ClN5O2S3/c1-6-30-21(32)19(17-9-7-8-12-28(17)4)35-23(30)20-22(33)31(14(2)3)25(36-20)27-24-29(5)16-11-10-15(26)13-18(16)34-24/h7-14H,6H2,1-5H3/q+1/b19-17-,23-20-
• InChIKey: ITVJEFZYYOZTQV-QLNITERQSA-N
• XLogP: 3.53
• TPSA: 61.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.16
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-propan-2-yl-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-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (CID 159196129) is (2Z,5Z)-2-[2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-4-oxo-3-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\C=CC=CN2C)s/c1=C1\SC(=Nc2sc3cc(Cl)ccc3[n+]2C)N(C(C)C)C1=O.

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

The InChIKey is ITVJEFZYYOZTQV-QLNITERQSA-N. The full InChI is InChI=1S/C25H25ClN5O2S3/c1-6-30-21(32)19(17-9-7-8-12-28(17)4)35-23(30)20-22(33)31(14(2)3)25(36-20)27-24-29(5)16-11-10-15(26)13-18(16)34-24/h7-14H,6H2,1-5H3/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-propan-2-yl-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-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one has a molecular weight of 559.16 g/mol, XLogP of 3.53, 3 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-propan-2-yl-1,3-thiazolidin-5-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 159196129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).