N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

C20H22N6O4S6 — CID 4756297

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 4756297) has the molecular formula C20H22N6O4S6 and a molecular weight of 602.84 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 4756297
• Molecular Formula: C20H22N6O4S6
• Molecular Weight: 602.84 g/mol
• Exact Mass: 602.00
• IUPAC Name: N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: O=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)SC1=S)NC1=NCCS1
• InChI: InChI=1S/C20H22N6O4S6/c27-11(23-17-21-5-9-33-17)3-1-7-25-15(29)13(35-19(25)31)14-16(30)26(20(32)36-14)8-2-4-12(28)24-18-22-6-10-34-18/h1-10H2,(H,21,23,27)(H,22,24,28)
• InChIKey: CXVVPZHLXRLDBY-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 123.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.84
LogP ≤ 5	1.92
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-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 4756297) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is O=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)NC3=NCCS3)C2=O)SC1=S)NC1=NCCS1.

What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The InChIKey is CXVVPZHLXRLDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S6/c27-11(23-17-21-5-9-33-17)3-1-7-25-15(29)13(35-19(25)31)14-16(30)26(20(32)36-14)8-2-4-12(28)24-18-22-6-10-34-18/h1-10H2,(H,21,23,27)(H,22,24,28).

What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 602.84 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[5-[3-[4-(4,5-dihydro-1,3-thiazol-2-ylamino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 4756297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).