ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

C60H38N4OS3 — CID 163394834

About ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one

ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (PubChem CID 163394834) has the molecular formula C60H38N4OS3 and a molecular weight of 927.19 g/mol. Its IUPAC name is ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

Molecular Properties

• Compound Name: ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
• PubChem CID: 163394834
• Molecular Formula: C60H38N4OS3
• Molecular Weight: 927.19 g/mol
• Exact Mass: 926.22
• IUPAC Name: ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
• SMILES: CC.O=c1c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc2nc2sc3ccccc3n12.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ccccc3c21
• InChI: InChI=1S/C36H19N3OS2.C22H13NS.C2H6/c40-35-23-18-17-20(19-26(23)37-36-39(35)28-14-6-8-16-30(28)42-36)38-27-13-5-3-11-24(27)31-21-9-1-2-10-22(21)32-25-12-4-7-15-29(25)41-34(32)33(31)38;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22;1-2/h1-19H;1-12,23H;1-2H3
• InChIKey: MKZQKMNDVZJTGI-UHFFFAOYSA-N
• XLogP: 17.55
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.19
LogP ≤ 5	17.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

The IUPAC name of ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one (CID 163394834) is ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one.

What is the SMILES notation for ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

The canonical SMILES for ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is CC.O=c1c2ccc(-n3c4ccccc4c4c5ccccc5c5c6ccccc6sc5c43)cc2nc2sc3ccccc3n12.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ccccc3c21.

What is the InChIKey of ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

The InChIKey is MKZQKMNDVZJTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19N3OS2.C22H13NS.C2H6/c40-35-23-18-17-20(19-26(23)37-36-39(35)28-14-6-8-16-30(28)42-36)38-27-13-5-3-11-24(27)31-21-9-1-2-10-22(21)32-25-12-4-7-15-29(25)41-34(32)33(31)38;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22;1-2/h1-19H;1-12,23H;1-2H3.

What are the key properties of ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one?

ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one has a molecular weight of 927.19 g/mol, XLogP of 17.55, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one is sourced from PubChem (CID 163394834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).