N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

C32H24Cl2N6O4S6 — CID 4756089

About N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 4756089) has the molecular formula C32H24Cl2N6O4S6 and a molecular weight of 819.89 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 4756089
• Molecular Formula: C32H24Cl2N6O4S6
• Molecular Weight: 819.89 g/mol
• Exact Mass: 817.96
• IUPAC Name: N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1
• InChI: InChI=1S/C32H24Cl2N6O4S6/c33-21-7-3-1-5-17(21)13-19-15-35-29(47-19)37-23(41)9-11-39-27(43)25(49-31(39)45)26-28(44)40(32(46)50-26)12-10-24(42)38-30-36-16-20(48-30)14-18-6-2-4-8-22(18)34/h1-8,15-16H,9-14H2,(H,35,37,41)(H,36,38,42)
• InChIKey: JNCRNAPZVIJPTG-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 124.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.89
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 4756089) is N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

What is the SMILES notation for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The canonical SMILES for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is O=C(CCN1C(=O)C(=C2SC(=S)N(CCC(=O)Nc3ncc(Cc4ccccc4Cl)s3)C2=O)SC1=S)Nc1ncc(Cc2ccccc2Cl)s1.

What is the InChIKey of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The InChIKey is JNCRNAPZVIJPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N6O4S6/c33-21-7-3-1-5-17(21)13-19-15-35-29(47-19)37-23(41)9-11-39-27(43)25(49-31(39)45)26-28(44)40(32(46)50-26)12-10-24(42)38-30-36-16-20(48-30)14-18-6-2-4-8-22(18)34/h1-8,15-16H,9-14H2,(H,35,37,41)(H,36,38,42).

What are the key properties of N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 819.89 g/mol, XLogP of 7.38, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3-[5-[3-[3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 4756089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).