22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

C27H12N2S2 — CID 90250060

About 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene

22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (PubChem CID 90250060) has the molecular formula C27H12N2S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

Molecular Properties

• Compound Name: 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
• PubChem CID: 90250060
• Molecular Formula: C27H12N2S2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.04
• IUPAC Name: 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene
• SMILES: c1ccc2sc(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)nc2c1
• InChI: InChI=1S/C27H12N2S2/c1-2-4-18-15(3-1)28-27(31-18)29-16-9-5-13-7-11-19-25-21(13)23(16)24-17(29)10-6-14-8-12-20(30-19)26(25)22(14)24/h1-12H
• InChIKey: IYTCESBPNMTNRI-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 17.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

The IUPAC name of 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene (CID 90250060) is 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene.

What is the SMILES notation for 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

The canonical SMILES for 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is c1ccc2sc(-n3c4ccc5ccc6sc7ccc8ccc3c3c8c7c6c5c34)nc2c1.

What is the InChIKey of 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

The InChIKey is IYTCESBPNMTNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N2S2/c1-2-4-18-15(3-1)28-27(31-18)29-16-9-5-13-7-11-19-25-21(13)23(16)24-17(29)10-6-14-8-12-20(30-19)26(25)22(14)24/h1-12H.

What are the key properties of 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene?

22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene has a molecular weight of 428.54 g/mol, XLogP of 8.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(1,3-benzothiazol-2-yl)-8-thia-22-azaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),5,7(19),9(18),10,12(17),13,15-decaene is sourced from PubChem (CID 90250060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).