2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid

C19H19N3O5S2 — CID 124553520

About 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 124553520) has the molecular formula C19H19N3O5S2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 124553520
• Molecular Formula: C19H19N3O5S2
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.08
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: [H]/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C(=O)[C@H]1c1nnc(CC)s1
• InChI: InChI=1S/C19H19N3O5S2/c1-3-14-21-22-19(29-14)16-17(25)13(28-18(16)20)8-10-5-6-11(27-9-15(23)24)12(7-10)26-4-2/h5-8,16,20H,3-4,9H2,1-2H3,(H,23,24)/b13-8-,20-18-/t16-/m1/s1
• InChIKey: JIEXLLWDFVHKJI-CQLPPCROSA-N
• XLogP: 3.38
• TPSA: 122.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid (CID 124553520) is 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid is [H]/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C(=O)[C@H]1c1nnc(CC)s1.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?

The InChIKey is JIEXLLWDFVHKJI-CQLPPCROSA-N. The full InChI is InChI=1S/C19H19N3O5S2/c1-3-14-21-22-19(29-14)16-17(25)13(28-18(16)20)8-10-5-6-11(27-9-15(23)24)12(7-10)26-4-2/h5-8,16,20H,3-4,9H2,1-2H3,(H,23,24)/b13-8-,20-18-/t16-/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid?

2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 433.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 124553520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).