6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C28H12N4O4S2 — CID 10208778

IUPAC6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc2ccccc2s1)C(=O)N(c1nc2ccccc2s1)C3=O
InChIInChI=1S/C28H12N4O4S2/c33-23-13-9-11-15-22-16(26(36)32(25(15)35)28-30-18-6-2-4-8-20(18)38-28)12-10-14(21(13)22)24(34)31(23)27-29-17-5-1-3-7-19(17)37-27/h1-12H
InChIKeyNHLVEXZVZXNXMS-UHFFFAOYSA-N
MW532.56 g/mol
LogP5.66
Rot. Bonds2

About 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 10208778) has the molecular formula C28H12N4O4S2 and a molecular weight of 532.56 g/mol. Its IUPAC name is 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID10208778
Molecular FormulaC28H12N4O4S2
Molecular Weight532.56 g/mol
Exact Mass532.03
IUPAC Name6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc2ccccc2s1)C(=O)N(c1nc2ccccc2s1)C3=O
InChIInChI=1S/C28H12N4O4S2/c33-23-13-9-11-15-22-16(26(36)32(25(15)35)28-30-18-6-2-4-8-20(18)38-28)12-10-14(21(13)22)24(34)31(23)27-29-17-5-1-3-7-19(17)37-27/h1-12H
InChIKeyNHLVEXZVZXNXMS-UHFFFAOYSA-N
XLogP5.66
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 10208778) is 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1nc2ccccc2s1)C(=O)N(c1nc2ccccc2s1)C3=O.
What is the InChIKey of 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is NHLVEXZVZXNXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12N4O4S2/c33-23-13-9-11-15-22-16(26(36)32(25(15)35)28-30-18-6-2-4-8-20(18)38-28)12-10-14(21(13)22)24(34)31(23)27-29-17-5-1-3-7-19(17)37-27/h1-12H.
What are the key properties of 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 532.56 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(1,3-benzothiazol-2-yl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 10208778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).