14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

C25H15N5OS — CID 10048497

IUPAC14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESO=c1c2sc3nc4ccccc4nc3c2nc(-c2ccccc2)n1/N=C/c1ccccc1
InChIInChI=1S/C25H15N5OS/c31-25-22-20(21-24(32-22)28-19-14-8-7-13-18(19)27-21)29-23(17-11-5-2-6-12-17)30(25)26-15-16-9-3-1-4-10-16/h1-15H/b26-15+
InChIKeyKFECPNFFGFHSRA-CVKSISIWSA-N
MW433.50 g/mol
LogP5.10
Rot. Bonds3

About 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one

14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (PubChem CID 10048497) has the molecular formula C25H15N5OS and a molecular weight of 433.50 g/mol. Its IUPAC name is 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.

Molecular Properties

Compound Name14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
PubChem CID10048497
Molecular FormulaC25H15N5OS
Molecular Weight433.50 g/mol
Exact Mass433.10
IUPAC Name14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
SMILESO=c1c2sc3nc4ccccc4nc3c2nc(-c2ccccc2)n1/N=C/c1ccccc1
InChIInChI=1S/C25H15N5OS/c31-25-22-20(21-24(32-22)28-19-14-8-7-13-18(19)27-21)29-23(17-11-5-2-6-12-17)30(25)26-15-16-9-3-1-4-10-16/h1-15H/b26-15+
InChIKeyKFECPNFFGFHSRA-CVKSISIWSA-N
XLogP5.10
TPSA73.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.50
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one with MolForge

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Related Compounds

Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 3-(benzylideneamino)-2,7,9-trimethyl-
CID 9584029
Pyrido(3',2':4,5)thieno(3,2-d)pyrimidin-4(3H)-one, 3-(cinnamylideneamino)-2,7,9-trimethyl-
CID 9588423
5-[(E)-benzylideneamino]-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 9583956
5-(4-Methylphenyl)-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
CID 134853166
5-Naphthalen-1-yl-10-thia-2,3,4,7,12,15-hexazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),4,6,11,13,15-hexaen-8-one
CID 134853336
3-phenylpyrimido[4',5':4,5]thieno[2,3-b]quinolin-4(3H)-one
CID 849494
2-methylpyrimido[4',5':4,5]thieno[2,3-b]quinoxalin-4(3H)-one
CID 135511851
9-methyl-7-(4-methylphenyl)pyrimido[4'',5'':4',5']thieno[3',2':5,6]pyrido[3,2-c]cinnolin-11(10H)-one
CID 136030272
17-Thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one
CID 135417215
Ethane;4-phenyl-8-thia-3,5,10,13-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 144150013
5-(Benzylideneamino)-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 736543
5-(Benzylideneamino)-4,11,13-trimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 2816779

Frequently Asked Questions

What is the IUPAC name of 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The IUPAC name of 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one (CID 10048497) is 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one.
What is the SMILES notation for 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The canonical SMILES for 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is O=c1c2sc3nc4ccccc4nc3c2nc(-c2ccccc2)n1/N=C/c1ccccc1.
What is the InChIKey of 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
The InChIKey is KFECPNFFGFHSRA-CVKSISIWSA-N. The full InChI is InChI=1S/C25H15N5OS/c31-25-22-20(21-24(32-22)28-19-14-8-7-13-18(19)27-21)29-23(17-11-5-2-6-12-17)30(25)26-15-16-9-3-1-4-10-16/h1-15H/b26-15+.
What are the key properties of 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one?
14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one has a molecular weight of 433.50 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[(E)-benzylideneamino]-13-phenyl-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12-heptaen-15-one is sourced from PubChem (CID 10048497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).