N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

C28H21ClN4O6S3 — CID 43842507

About N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide

N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (PubChem CID 43842507) has the molecular formula C28H21ClN4O6S3 and a molecular weight of 641.15 g/mol. Its IUPAC name is N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
• PubChem CID: 43842507
• Molecular Formula: C28H21ClN4O6S3
• Molecular Weight: 641.15 g/mol
• Exact Mass: 640.03
• IUPAC Name: N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
• SMILES: COc1cc(/C=C2\SC(=S)N(NC(=O)Cn3c(=O)sc4ccccc43)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H21ClN4O6S3/c1-38-21-12-16(6-11-20(21)39-15-25(35)30-18-9-7-17(29)8-10-18)13-23-26(36)33(28(40)42-23)31-24(34)14-32-19-4-2-3-5-22(19)41-27(32)37/h2-13H,14-15H2,1H3,(H,30,35)(H,31,34)/b23-13-
• InChIKey: SSGPCDSELKPCCS-QRVIBDJDSA-N
• XLogP: 4.68
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.15
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

The IUPAC name of N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide (CID 43842507) is N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide.

What is the SMILES notation for N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

The canonical SMILES for N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is COc1cc(/C=C2\SC(=S)N(NC(=O)Cn3c(=O)sc4ccccc43)C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1.

What is the InChIKey of N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

The InChIKey is SSGPCDSELKPCCS-QRVIBDJDSA-N. The full InChI is InChI=1S/C28H21ClN4O6S3/c1-38-21-12-16(6-11-20(21)39-15-25(35)30-18-9-7-17(29)8-10-18)13-23-26(36)33(28(40)42-23)31-24(34)14-32-19-4-2-3-5-22(19)41-27(32)37/h2-13H,14-15H2,1H3,(H,30,35)(H,31,34)/b23-13-.

What are the key properties of N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide?

N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide has a molecular weight of 641.15 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide is sourced from PubChem (CID 43842507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).