N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C30H21ClN2O4S2 — CID 126234350

About N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 126234350) has the molecular formula C30H21ClN2O4S2 and a molecular weight of 573.10 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 126234350
• Molecular Formula: C30H21ClN2O4S2
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.06
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C30H21ClN2O4S2/c31-21-8-10-22(11-9-21)32-28(34)19-36-24-14-6-20(7-15-24)18-27-29(35)33(30(38)39-27)23-12-16-26(17-13-23)37-25-4-2-1-3-5-25/h1-18H,19H2,(H,32,34)/b27-18-
• InChIKey: UUYQOPZAIMDTTL-IMRQLAEWSA-N
• XLogP: 7.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 126234350) is N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is O=C(COc1ccc(/C=C2\SC(=S)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is UUYQOPZAIMDTTL-IMRQLAEWSA-N. The full InChI is InChI=1S/C30H21ClN2O4S2/c31-21-8-10-22(11-9-21)32-28(34)19-36-24-14-6-20(7-15-24)18-27-29(35)33(30(38)39-27)23-12-16-26(17-13-23)37-25-4-2-1-3-5-25/h1-18H,19H2,(H,32,34)/b27-18-.

What are the key properties of N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 573.10 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[(Z)-[4-oxo-3-(4-phenoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 126234350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).