N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C21H26N4O5S — CID 142929355

About N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 142929355) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 142929355
• Molecular Formula: C21H26N4O5S
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.16
• IUPAC Name: N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NCC1CN(c2ccc3c(c2)CCCC(C(=O)/C(SN)=C(\C)N)C3=O)C(=O)O1
• InChI: InChI=1S/C21H26N4O5S/c1-11(22)20(31-23)19(28)17-5-3-4-13-8-14(6-7-16(13)18(17)27)25-10-15(30-21(25)29)9-24-12(2)26/h6-8,15,17H,3-5,9-10,22-23H2,1-2H3,(H,24,26)/b20-11-
• InChIKey: YFFJOQRGKWDNBY-JAIQZWGSSA-N
• XLogP: 1.65
• TPSA: 144.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 142929355) is N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc3c(c2)CCCC(C(=O)/C(SN)=C(\C)N)C3=O)C(=O)O1.

What is the InChIKey of N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is YFFJOQRGKWDNBY-JAIQZWGSSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-11(22)20(31-23)19(28)17-5-3-4-13-8-14(6-7-16(13)18(17)27)25-10-15(30-21(25)29)9-24-12(2)26/h6-8,15,17H,3-5,9-10,22-23H2,1-2H3,(H,24,26)/b20-11-.

What are the key properties of N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 446.53 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[6-[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 142929355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).