(1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H20N4O5S2 — CID 98196506

About (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 98196506) has the molecular formula C28H20N4O5S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 98196506
• Molecular Formula: C28H20N4O5S2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.09
• IUPAC Name: (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)s2)cc1
• InChI: InChI=1S/C28H20N4O5S2/c1-15-6-9-17(10-7-15)14-38-28-30-29-27(39-28)31-23(18-4-3-5-19(13-18)32(35)36)22-24(33)20-12-16(2)8-11-21(20)37-25(22)26(31)34/h3-13,23H,14H2,1-2H3/t23-/m0/s1
• InChIKey: CAQXGYYPPQNJMD-QHCPKHFHSA-N
• XLogP: 6.21
• TPSA: 119.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 98196506) is (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc(CSc2nnc(N3C(=O)c4oc5ccc(C)cc5c(=O)c4[C@@H]3c3cccc([N+](=O)[O-])c3)s2)cc1.

What is the InChIKey of (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is CAQXGYYPPQNJMD-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H20N4O5S2/c1-15-6-9-17(10-7-15)14-38-28-30-29-27(39-28)31-23(18-4-3-5-19(13-18)32(35)36)22-24(33)20-12-16(2)8-11-21(20)37-25(22)26(31)34/h3-13,23H,14H2,1-2H3/t23-/m0/s1.

What are the key properties of (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?

(1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 556.63 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-7-methyl-2-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 98196506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).