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

C21H17Cl2N4OS3+ — CID 76627375

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

2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 76627375) has the molecular formula C21H17Cl2N4OS3+ and a molecular weight of 508.50 g/mol. Its IUPAC name is 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 76627375
• Molecular Formula: C21H17Cl2N4OS3+
• Molecular Weight: 508.50 g/mol
• Exact Mass: 506.99
• IUPAC Name: 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)C(=C2Sc3cc(Cl)ccc3N2C)SC1=Nc1sc2cc(Cl)ccc2[n+]1C
• InChI: InChI=1S/C21H17Cl2N4OS3/c1-4-27-18(28)17(19-25(2)13-7-5-11(22)9-15(13)29-19)31-21(27)24-20-26(3)14-8-6-12(23)10-16(14)30-20/h5-10H,4H2,1-3H3/q+1
• InChIKey: BIAJRHAXFKPZPE-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 39.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one (CID 76627375) is 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3cc(Cl)ccc3N2C)SC1=Nc1sc2cc(Cl)ccc2[n+]1C.

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

The InChIKey is BIAJRHAXFKPZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N4OS3/c1-4-27-18(28)17(19-25(2)13-7-5-11(22)9-15(13)29-19)31-21(27)24-20-26(3)14-8-6-12(23)10-16(14)30-20/h5-10H,4H2,1-3H3/q+1.

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

2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 508.50 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-5-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 76627375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).