4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

C23H19N3O7S — CID 177229347

About 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide

4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (PubChem CID 177229347) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• PubChem CID: 177229347
• Molecular Formula: C23H19N3O7S
• Molecular Weight: 481.49 g/mol
• Exact Mass: 481.09
• IUPAC Name: 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
• SMILES: Cc1cc(-c2ccc(O)c3c(O)c4c(cc23)CC2C(N)C(=O)C(C(N)=O)=C(O)C2(O)C4=O)sn1
• InChI: InChI=1S/C23H19N3O7S/c1-7-4-13(34-26-7)9-2-3-12(27)15-10(9)5-8-6-11-17(24)19(29)16(22(25)32)21(31)23(11,33)20(30)14(8)18(15)28/h2-5,11,17,27-28,31,33H,6,24H2,1H3,(H2,25,32)
• InChIKey: GFFXFDQIADHZDR-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 197.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The IUPAC name of 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide (CID 177229347) is 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The canonical SMILES for 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is Cc1cc(-c2ccc(O)c3c(O)c4c(cc23)CC2C(N)C(=O)C(C(N)=O)=C(O)C2(O)C4=O)sn1.

What is the InChIKey of 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

The InChIKey is GFFXFDQIADHZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-7-4-13(34-26-7)9-2-3-12(27)15-10(9)5-8-6-11-17(24)19(29)16(22(25)32)21(31)23(11,33)20(30)14(8)18(15)28/h2-5,11,17,27-28,31,33H,6,24H2,1H3,(H2,25,32).

What are the key properties of 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide?

4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide has a molecular weight of 481.49 g/mol, XLogP of 0.98, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1,10,11,12a-tetrahydroxy-7-(3-methyl-1,2-thiazol-5-yl)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 177229347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).