2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H23ClN2O4S — CID 78251876

About 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78251876) has the molecular formula C27H23ClN2O4S and a molecular weight of 507.01 g/mol. Its IUPAC name is 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

• Compound Name: 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• PubChem CID: 78251876
• Molecular Formula: C27H23ClN2O4S
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.11
• IUPAC Name: 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
• SMILES: C=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1
• InChI: InChI=1S/C27H23ClN2O4S/c1-2-13-33-17-10-7-15(8-11-17)23-22-24(31)18-5-3-4-6-20(18)34-25(22)26(32)30(23)27-29-19-12-9-16(28)14-21(19)35-27/h2,7-12,14,18,20,23H,1,3-6,13H2
• InChIKey: NRCLRUOEFCPDCE-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 68.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The IUPAC name of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78251876) is 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

What is the SMILES notation for 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The canonical SMILES for 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2C3=C(OC4CCCCC4C3=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1.

What is the InChIKey of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

The InChIKey is NRCLRUOEFCPDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4S/c1-2-13-33-17-10-7-15(8-11-17)23-22-24(31)18-5-3-4-6-20(18)34-25(22)26(32)30(23)27-29-19-12-9-16(28)14-21(19)35-27/h2,7-12,14,18,20,23H,1,3-6,13H2.

What are the key properties of 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?

2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 507.01 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-1,3-benzothiazol-2-yl)-1-(4-prop-2-enoxyphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78251876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).