N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

C22H15Cl2N3O2S3 — CID 162395752

About N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (PubChem CID 162395752) has the molecular formula C22H15Cl2N3O2S3 and a molecular weight of 520.49 g/mol. Its IUPAC name is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
• PubChem CID: 162395752
• Molecular Formula: C22H15Cl2N3O2S3
• Molecular Weight: 520.49 g/mol
• Exact Mass: 518.97
• IUPAC Name: N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
• SMILES: CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ncc(Cc4cc(Cl)ccc4Cl)s3)cc2)SC1=S
• InChI: InChI=1S/C22H15Cl2N3O2S3/c1-27-20(29)18(32-22(27)30)8-12-2-4-13(5-3-12)19(28)26-21-25-11-16(31-21)10-14-9-15(23)6-7-17(14)24/h2-9,11H,10H2,1H3,(H,25,26,28)/b18-8-
• InChIKey: RREQACLKAWDQNW-LSCVHKIXSA-N
• XLogP: 6.12
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	6.12
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-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The IUPAC name of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide (CID 162395752) is N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide.

What is the SMILES notation for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The canonical SMILES for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is CN1C(=O)/C(=C/c2ccc(C(=O)Nc3ncc(Cc4cc(Cl)ccc4Cl)s3)cc2)SC1=S.

What is the InChIKey of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

The InChIKey is RREQACLKAWDQNW-LSCVHKIXSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S3/c1-27-20(29)18(32-22(27)30)8-12-2-4-13(5-3-12)19(28)26-21-25-11-16(31-21)10-14-9-15(23)6-7-17(14)24/h2-9,11H,10H2,1H3,(H,25,26,28)/b18-8-.

What are the key properties of N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide?

N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide has a molecular weight of 520.49 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide is sourced from PubChem (CID 162395752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).