(4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate

C24H26N2O5S3 — CID 10839654

About (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate

(4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate (PubChem CID 10839654) has the molecular formula C24H26N2O5S3 and a molecular weight of 518.68 g/mol. Its IUPAC name is (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate
• PubChem CID: 10839654
• Molecular Formula: C24H26N2O5S3
• Molecular Weight: 518.68 g/mol
• Exact Mass: 518.10
• IUPAC Name: (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate
• SMILES: CCSC1=[N+](C)/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C17H19N2O2S2.C7H8O3S/c1-4-19-12-8-6-7-9-14(12)21-15(19)11-10-13-16(20)23-17(18(13)3)22-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h6-11H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-10-,15-11-
• InChIKey: JOVNLGUEYYAASK-BDDGWQBOSA-M
• XLogP: 4.55
• TPSA: 89.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.68
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate?

The IUPAC name of (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate (CID 10839654) is (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate.

What is the SMILES notation for (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate?

The canonical SMILES for (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate is CCSC1=[N+](C)/C(=C\C=C2/Oc3ccccc3N2CC)C(=O)S1.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate?

The InChIKey is JOVNLGUEYYAASK-BDDGWQBOSA-M. The full InChI is InChI=1S/C17H19N2O2S2.C7H8O3S/c1-4-19-12-8-6-7-9-14(12)21-15(19)11-10-13-16(20)23-17(18(13)3)22-5-2;1-6-2-4-7(5-3-6)11(8,9)10/h6-11H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b13-10-,15-11-;.

What are the key properties of (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate?

(4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate has a molecular weight of 518.68 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate is sourced from PubChem (CID 10839654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).