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

C17H16N4O3S2 — CID 124576450

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

2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide (PubChem CID 124576450) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 124576450
• Molecular Formula: C17H16N4O3S2
• Molecular Weight: 388.47 g/mol
• Exact Mass: 388.07
• IUPAC Name: 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
• SMILES: [H]/N=C1\S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)[C@@H]1c1nnc(CC)s1
• InChI: InChI=1S/C17H16N4O3S2/c1-2-13-20-21-17(26-13)14-15(23)11(25-16(14)19)7-9-3-5-10(6-4-9)24-8-12(18)22/h3-7,14,19H,2,8H2,1H3,(H2,18,22)/b11-7-,19-16-/t14-/m0/s1
• InChIKey: NNAOGZZOXVXOEC-FNTYVTIESA-N
• XLogP: 2.38
• TPSA: 119.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.47
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide (CID 124576450) is 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide is [H]/N=C1\S/C(=C\c2ccc(OCC(N)=O)cc2)C(=O)[C@@H]1c1nnc(CC)s1.

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

The InChIKey is NNAOGZZOXVXOEC-FNTYVTIESA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-2-13-20-21-17(26-13)14-15(23)11(25-16(14)19)7-9-3-5-10(6-4-9)24-8-12(18)22/h3-7,14,19H,2,8H2,1H3,(H2,18,22)/b11-7-,19-16-/t14-/m0/s1.

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

2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide has a molecular weight of 388.47 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 124576450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).