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

C21H18Cl2N4OS3 — CID 135407783

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

(2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (PubChem CID 135407783) has the molecular formula C21H18Cl2N4OS3 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.

Molecular Properties

• Compound Name: (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
• PubChem CID: 135407783
• Molecular Formula: C21H18Cl2N4OS3
• Molecular Weight: 509.51 g/mol
• Exact Mass: 508.00
• IUPAC Name: (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
• SMILES: CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-]
• InChI: InChI=1S/C21H18ClN4OS3.ClH/c1-4-26-18(27)17(19-24(2)13-7-5-6-8-15(13)28-19)30-21(26)23-20-25(3)14-10-9-12(22)11-16(14)29-20;/h5-11H,4H2,1-3H3;1H/q+1;/p-1/b19-17+
• InChIKey: GODUSWXOLVIWPB-ZJSKVYKZSA-M
• XLogP: 2.38
• TPSA: 39.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.38
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 (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride?

The IUPAC name of (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride (CID 135407783) is (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride.

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

The canonical SMILES for (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\c1sc2cc(Cl)ccc2[n+]1C.[Cl-].

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

The InChIKey is GODUSWXOLVIWPB-ZJSKVYKZSA-M. The full InChI is InChI=1S/C21H18ClN4OS3.ClH/c1-4-26-18(27)17(19-24(2)13-7-5-6-8-15(13)28-19)30-21(26)23-20-25(3)14-10-9-12(22)11-16(14)29-20;/h5-11H,4H2,1-3H3;1H/q+1;/p-1/b19-17+;.

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

(2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride has a molecular weight of 509.51 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride is sourced from PubChem (CID 135407783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).