6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

C30H19N5OS2 — CID 5136220

About 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene

6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (PubChem CID 5136220) has the molecular formula C30H19N5OS2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• PubChem CID: 5136220
• Molecular Formula: C30H19N5OS2
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.10
• IUPAC Name: 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene
• SMILES: c1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6s5)nc4c32)cc1
• InChI: InChI=1S/C30H19N5OS2/c1-2-9-19(10-3-1)25-21-15-14-18-8-4-5-11-20(18)27(21)36-29-26(25)28-33-24(34-35(28)17-31-29)16-37-30-32-22-12-6-7-13-23(22)38-30/h1-15,17,25H,16H2
• InChIKey: REFCJNLPMKXEJF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 65.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The IUPAC name of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene (CID 5136220) is 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene.

What is the SMILES notation for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The canonical SMILES for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is c1ccc(C2c3ccc4ccccc4c3Oc3ncn4nc(CSc5nc6ccccc6s5)nc4c32)cc1.

What is the InChIKey of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

The InChIKey is REFCJNLPMKXEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N5OS2/c1-2-9-19(10-3-1)25-21-15-14-18-8-4-5-11-20(18)27(21)36-29-26(25)28-33-24(34-35(28)17-31-29)16-37-30-32-22-12-6-7-13-23(22)38-30/h1-15,17,25H,16H2.

What are the key properties of 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene?

6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene has a molecular weight of 529.65 g/mol, XLogP of 7.47, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-phenyl-12-oxa-5,7,8,10-tetrazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4,6,9,14,16,18,20-nonaene is sourced from PubChem (CID 5136220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).