5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride

C24H26ClN3O3S2 — CID 162659327

About 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride

5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride (PubChem CID 162659327) has the molecular formula C24H26ClN3O3S2 and a molecular weight of 504.08 g/mol. Its IUPAC name is 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride.

Molecular Properties

• Compound Name: 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride
• PubChem CID: 162659327
• Molecular Formula: C24H26ClN3O3S2
• Molecular Weight: 504.08 g/mol
• Exact Mass: 503.11
• IUPAC Name: 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride
• SMILES: CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](CCCCC(=O)O)cc1.[Cl-]
• InChI: InChI=1S/C24H25N3O3S2.ClH/c1-3-27-20(16-17-11-14-26(15-12-17)13-7-6-10-21(28)29)32-22(23(27)30)24-25(2)18-8-4-5-9-19(18)31-24;/h4-5,8-9,11-12,14-16H,3,6-7,10,13H2,1-2H3;1H/b24-22+
• InChIKey: SDJUUUUZYJAGMQ-HDPAMLMOSA-N
• XLogP: -0.39
• TPSA: 66.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.08
LogP ≤ 5	-0.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride?

The IUPAC name of 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride (CID 162659327) is 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride.

What is the SMILES notation for 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride?

The canonical SMILES for 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride is CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C/c1cc[n+](CCCCC(=O)O)cc1.[Cl-].

What is the InChIKey of 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride?

The InChIKey is SDJUUUUZYJAGMQ-HDPAMLMOSA-N. The full InChI is InChI=1S/C24H25N3O3S2.ClH/c1-3-27-20(16-17-11-14-26(15-12-17)13-7-6-10-21(28)29)32-22(23(27)30)24-25(2)18-8-4-5-9-19(18)31-24;/h4-5,8-9,11-12,14-16H,3,6-7,10,13H2,1-2H3;1H/b24-22+;.

What are the key properties of 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride?

5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride has a molecular weight of 504.08 g/mol, XLogP of -0.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(E)-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]methyl]pyridin-1-ium-1-yl]pentanoic acid chloride is sourced from PubChem (CID 162659327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).