13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one

C18H8BrN5OS2 — CID 10884919

IUPAC13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
SMILESO=c1c2c(Br)n(-c3nc4ccccc4s3)nc2nc2sc3ccccc3n12
InChIInChI=1S/C18H8BrN5OS2/c19-14-13-15(22-24(14)18-20-9-5-1-3-7-11(9)26-18)21-17-23(16(13)25)10-6-2-4-8-12(10)27-17/h1-8H
InChIKeyDCVOYIJXORHAPG-UHFFFAOYSA-N
MW454.33 g/mol
LogP4.62
Rot. Bonds1

About 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one

13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one (PubChem CID 10884919) has the molecular formula C18H8BrN5OS2 and a molecular weight of 454.33 g/mol. Its IUPAC name is 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one.

Molecular Properties

Compound Name13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
PubChem CID10884919
Molecular FormulaC18H8BrN5OS2
Molecular Weight454.33 g/mol
Exact Mass452.94
IUPAC Name13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
SMILESO=c1c2c(Br)n(-c3nc4ccccc4s3)nc2nc2sc3ccccc3n12
InChIInChI=1S/C18H8BrN5OS2/c19-14-13-15(22-24(14)18-20-9-5-1-3-7-11(9)26-18)21-17-23(16(13)25)10-6-2-4-8-12(10)27-17/h1-8H
InChIKeyDCVOYIJXORHAPG-UHFFFAOYSA-N
XLogP4.62
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one with MolForge

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Related Compounds

14-amino-13-(1,3-benzothiazol-2-yl)-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one
CID 11058239
17-thia-2,7,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11,13,15-heptaen-9-one
CID 10060817
1-carbazol-9-yl-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 170777378
1-(1,3-benzothiazol-2-yl)-1,2,4-triazole-3,5-diamine
CID 58976966
2-chloro-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 15134484
4-(1-bromoimidazo[2,1-b][1,3]benzothiazol-2-yl)phenol
CID 12831516
2-methyl-1-phenylimidazo[2,1-b][1,3]benzothiazole
CID 142553581
2-hydroxy-3-phenylpyrimido[2,1-b][1,3]benzothiazol-4-one
CID 135418971
5-anilino-2-(1,3-benzothiazol-2-yl)-4-chloropyridazin-3-one
CID 135276771
1-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)indeno[2,1-d]pyrazol-4-one
CID 166450254
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
1,2-dimethylimidazo[2,1-b][1,3]benzothiazole
CID 70385132

Frequently Asked Questions

What is the IUPAC name of 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one?
The IUPAC name of 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one (CID 10884919) is 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one.
What is the SMILES notation for 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one?
The canonical SMILES for 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one is O=c1c2c(Br)n(-c3nc4ccccc4s3)nc2nc2sc3ccccc3n12.
What is the InChIKey of 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one?
The InChIKey is DCVOYIJXORHAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrN5OS2/c19-14-13-15(22-24(14)18-20-9-5-1-3-7-11(9)26-18)21-17-23(16(13)25)10-6-2-4-8-12(10)27-17/h1-8H.
What are the key properties of 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one?
13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one has a molecular weight of 454.33 g/mol, XLogP of 4.62, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,3-benzothiazol-2-yl)-14-bromo-8-thia-1,10,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11,14-hexaen-16-one is sourced from PubChem (CID 10884919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).