2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide

C19H19IN4O4S2 — CID 126343773

About 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide

2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide (PubChem CID 126343773) has the molecular formula C19H19IN4O4S2 and a molecular weight of 558.42 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide
• PubChem CID: 126343773
• Molecular Formula: C19H19IN4O4S2
• Molecular Weight: 558.42 g/mol
• Exact Mass: 557.99
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide
• SMILES: [H]/N=C1\S/C(=C\c2cc(I)c(OCC(N)=O)c(OCC)c2)C(=O)[C@@H]1c1nnc(CC)s1
• InChI: InChI=1S/C19H19IN4O4S2/c1-3-14-23-24-19(30-14)15-16(26)12(29-18(15)22)7-9-5-10(20)17(28-8-13(21)25)11(6-9)27-4-2/h5-7,15,22H,3-4,8H2,1-2H3,(H2,21,25)/b12-7-,22-18-/t15-/m0/s1
• InChIKey: WNZVWDIKOOVUBA-OVXLWWOQSA-N
• XLogP: 3.39
• TPSA: 128.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide (CID 126343773) is 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide is [H]/N=C1\S/C(=C\c2cc(I)c(OCC(N)=O)c(OCC)c2)C(=O)[C@@H]1c1nnc(CC)s1.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide?

The InChIKey is WNZVWDIKOOVUBA-OVXLWWOQSA-N. The full InChI is InChI=1S/C19H19IN4O4S2/c1-3-14-23-24-19(30-14)15-16(26)12(29-18(15)22)7-9-5-10(20)17(28-8-13(21)25)11(6-9)27-4-2/h5-7,15,22H,3-4,8H2,1-2H3,(H2,21,25)/b12-7-,22-18-/t15-/m0/s1.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide?

2-[2-ethoxy-4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide has a molecular weight of 558.42 g/mol, XLogP of 3.39, 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)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]-6-iodophenoxy]acetamide is sourced from PubChem (CID 126343773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).