N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide

C28H31N3O4S3 — CID 139939354

About N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide

N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide (PubChem CID 139939354) has the molecular formula C28H31N3O4S3 and a molecular weight of 569.77 g/mol. Its IUPAC name is N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
• PubChem CID: 139939354
• Molecular Formula: C28H31N3O4S3
• Molecular Weight: 569.77 g/mol
• Exact Mass: 569.15
• IUPAC Name: N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
• SMILES: O=C(NS(=O)(=O)CCN1C(=O)/C(=C/c2ccc(N3CCC4CCCCC4C3)cc2)SC1=S)c1ccccc1
• InChI: InChI=1S/C28H31N3O4S3/c32-26(22-7-2-1-3-8-22)29-38(34,35)17-16-31-27(33)25(37-28(31)36)18-20-10-12-24(13-11-20)30-15-14-21-6-4-5-9-23(21)19-30/h1-3,7-8,10-13,18,21,23H,4-6,9,14-17,19H2,(H,29,32)/b25-18-
• InChIKey: UDYOLFSVBYMULI-BWAHOGKJSA-N
• XLogP: 4.66
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.77
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?

The IUPAC name of N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide (CID 139939354) is N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide.

What is the SMILES notation for N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?

The canonical SMILES for N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide is O=C(NS(=O)(=O)CCN1C(=O)/C(=C/c2ccc(N3CCC4CCCCC4C3)cc2)SC1=S)c1ccccc1.

What is the InChIKey of N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?

The InChIKey is UDYOLFSVBYMULI-BWAHOGKJSA-N. The full InChI is InChI=1S/C28H31N3O4S3/c32-26(22-7-2-1-3-8-22)29-38(34,35)17-16-31-27(33)25(37-28(31)36)18-20-10-12-24(13-11-20)30-15-14-21-6-4-5-9-23(21)19-30/h1-3,7-8,10-13,18,21,23H,4-6,9,14-17,19H2,(H,29,32)/b25-18-.

What are the key properties of N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide?

N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide has a molecular weight of 569.77 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide is sourced from PubChem (CID 139939354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).