2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile

C34H14BrN5O2S2 — CID 162785293

IUPAC2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile
SMILES[C-]#[N+]c1ccc2nc(-c3ccc4c5c3Sc3cc(Br)ccc3N5c3cc(-c5nc6ccc(C#N)cc6o5)ccc3O4)sc2c1
InChIInChI=1S/C34H14BrN5O2S2/c1-37-20-5-8-23-29(15-20)44-34(39-23)21-6-11-27-31-32(21)43-30-14-19(35)4-9-24(30)40(31)25-13-18(3-10-26(25)41-27)33-38-22-7-2-17(16-36)12-28(22)42-33/h2-15H
InChIKeyAJAVYTNCZIBUHJ-UHFFFAOYSA-N
MW668.56 g/mol
LogP11.00
Rot. Bonds2

About 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile

2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile (PubChem CID 162785293) has the molecular formula C34H14BrN5O2S2 and a molecular weight of 668.56 g/mol. Its IUPAC name is 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile.

Molecular Properties

Compound Name2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile
PubChem CID162785293
Molecular FormulaC34H14BrN5O2S2
Molecular Weight668.56 g/mol
Exact Mass666.98
IUPAC Name2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile
SMILES[C-]#[N+]c1ccc2nc(-c3ccc4c5c3Sc3cc(Br)ccc3N5c3cc(-c5nc6ccc(C#N)cc6o5)ccc3O4)sc2c1
InChIInChI=1S/C34H14BrN5O2S2/c1-37-20-5-8-23-29(15-20)44-34(39-23)21-6-11-27-31-32(21)43-30-14-19(35)4-9-24(30)40(31)25-13-18(3-10-26(25)41-27)33-38-22-7-2-17(16-36)12-28(22)42-33/h2-15H
InChIKeyAJAVYTNCZIBUHJ-UHFFFAOYSA-N
XLogP11.00
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.56
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile with MolForge

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Related Compounds

5,12-bis(1,3-benzoxazol-2-yl)-17-bromo-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 162785290
2-(1,3-benzoxazol-2-yl)-10-[3-(1,3-benzoxazol-2-yl)phenyl]-7-bromophenoxazine
CID 162785278
5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 163995789
2-[9-(2-cyanophenyl)-6-(6-isocyano-1,3-benzothiazol-2-yl)carbazol-3-yl]-1,3-benzothiazole-6-carbonitrile
CID 171431276
2-[9-(3-cyano-5-isocyanophenyl)-6-(5-isocyano-1,3-benzoxazol-2-yl)carbazol-3-yl]-1,3-benzoxazole-5-carbonitrile
CID 171431212
2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017394
4-[3-(4-cyanophenyl)-5-(4-isocyanophenyl)-2,4,6-tri(phenoxazin-10-yl)phenyl]benzonitrile
CID 140878435
5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
4-[4-[3,6-bis(1,3-benzoxazol-2-yl)carbazol-9-yl]naphthalen-1-yl]benzonitrile
CID 171431310
3-[4-(N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-cyanoanilino)phenyl]-5-isocyanobenzonitrile
CID 169061454
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-[4-[N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-(4-cyanophenyl)anilino]phenyl]-5-isocyanobenzonitrile
CID 169061499

Frequently Asked Questions

What is the IUPAC name of 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile?
The IUPAC name of 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile (CID 162785293) is 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile.
What is the SMILES notation for 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile?
The canonical SMILES for 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile is [C-]#[N+]c1ccc2nc(-c3ccc4c5c3Sc3cc(Br)ccc3N5c3cc(-c5nc6ccc(C#N)cc6o5)ccc3O4)sc2c1.
What is the InChIKey of 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile?
The InChIKey is AJAVYTNCZIBUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H14BrN5O2S2/c1-37-20-5-8-23-29(15-20)44-34(39-23)21-6-11-27-31-32(21)43-30-14-19(35)4-9-24(30)40(31)25-13-18(3-10-26(25)41-27)33-38-22-7-2-17(16-36)12-28(22)42-33/h2-15H.
What are the key properties of 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile?
2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile has a molecular weight of 668.56 g/mol, XLogP of 11.00, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-bromo-12-(6-isocyano-1,3-benzothiazol-2-yl)-8-oxa-14-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-4-yl]-1,3-benzoxazole-6-carbonitrile is sourced from PubChem (CID 162785293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).