(4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C28H22FN3O7S — CID 90870058

About (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 90870058) has the molecular formula C28H22FN3O7S and a molecular weight of 563.56 g/mol. Its IUPAC name is (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• PubChem CID: 90870058
• Molecular Formula: C28H22FN3O7S
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.12
• IUPAC Name: (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
• SMILES: NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(Nc5nc(-c6ccc(F)cc6)cs5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
• InChI: InChI=1S/C28H22FN3O7S/c29-15-4-1-11(2-5-15)17-10-40-27(32-17)31-16-6-3-12-7-13-8-14-9-18(33)21(26(30)38)25(37)28(14,39)24(36)20(13)23(35)19(12)22(16)34/h1-6,10,13-14,20-21,34,39H,7-9H2,(H2,30,38)(H,31,32)/t13-,14-,20?,21?,28-/m0/s1
• InChIKey: LSYIBSYWSMSAJA-VPUJYSGRSA-N
• XLogP: 2.33
• TPSA: 176.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 90870058) is (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2C[C@@H]3Cc4ccc(Nc5nc(-c6ccc(F)cc6)cs5)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.

What is the InChIKey of (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

The InChIKey is LSYIBSYWSMSAJA-VPUJYSGRSA-N. The full InChI is InChI=1S/C28H22FN3O7S/c29-15-4-1-11(2-5-15)17-10-40-27(32-17)31-16-6-3-12-7-13-8-14-9-18(33)21(26(30)38)25(37)28(14,39)24(36)20(13)23(35)19(12)22(16)34/h1-6,10,13-14,20-21,34,39H,7-9H2,(H2,30,38)(H,31,32)/t13-,14-,20?,21?,28-/m0/s1.

What are the key properties of (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?

(4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 563.56 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aS)-9-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 90870058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).