N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide

C22H19ClN4O5S3 — CID 18808119

About N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide

N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (PubChem CID 18808119) has the molecular formula C22H19ClN4O5S3 and a molecular weight of 551.07 g/mol. Its IUPAC name is N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• PubChem CID: 18808119
• Molecular Formula: C22H19ClN4O5S3
• Molecular Weight: 551.07 g/mol
• Exact Mass: 550.02
• IUPAC Name: N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1nnc(CCCl)s1
• InChI: InChI=1S/C22H19ClN4O5S3/c1-30-16-9-13(10-17-20(29)27(22(33)34-17)11-14-3-2-8-31-14)4-5-15(16)32-12-18(28)24-21-26-25-19(35-21)6-7-23/h2-5,8-10H,6-7,11-12H2,1H3,(H,24,26,28)/b17-10-
• InChIKey: GUFNTKHKDHFHNG-YVLHZVERSA-N
• XLogP: 4.34
• TPSA: 106.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.07
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The IUPAC name of N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide (CID 18808119) is N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide.

What is the SMILES notation for N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The canonical SMILES for N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)ccc1OCC(=O)Nc1nnc(CCCl)s1.

What is the InChIKey of N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

The InChIKey is GUFNTKHKDHFHNG-YVLHZVERSA-N. The full InChI is InChI=1S/C22H19ClN4O5S3/c1-30-16-9-13(10-17-20(29)27(22(33)34-17)11-14-3-2-8-31-14)4-5-15(16)32-12-18(28)24-21-26-25-19(35-21)6-7-23/h2-5,8-10H,6-7,11-12H2,1H3,(H,24,26,28)/b17-10-.

What are the key properties of N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide?

N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 551.07 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloroethyl)-1,3,4-thiadiazol-2-yl]-2-[4-[(Z)-[3-(furan-2-ylmethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 18808119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).