(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one

C36H29N3OS — CID 101388958

IUPAC(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one
SMILESO=c1/c(=C/c2ccccc2)sc2n1C(c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C36H29N3OS/c40-35-32(22-27-15-7-2-8-16-27)41-36-37-33-30(21-26-13-5-1-6-14-26)24-38(23-28-17-9-3-10-18-28)25-31(33)34(39(35)36)29-19-11-4-12-20-29/h1-22,34H,23-25H2/b30-21+,32-22-
InChIKeyRGANUPRQCKEWHS-NXQWWALTSA-N
MW551.72 g/mol
LogP5.81
Rot. Bonds5

About (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one

(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one (PubChem CID 101388958) has the molecular formula C36H29N3OS and a molecular weight of 551.72 g/mol. Its IUPAC name is (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one.

Molecular Properties

Compound Name(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one
PubChem CID101388958
Molecular FormulaC36H29N3OS
Molecular Weight551.72 g/mol
Exact Mass551.20
IUPAC Name(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one
SMILESO=c1/c(=C/c2ccccc2)sc2n1C(c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CN(Cc2ccccc2)C1
InChIInChI=1S/C36H29N3OS/c40-35-32(22-27-15-7-2-8-16-27)41-36-37-33-30(21-26-13-5-1-6-14-26)24-38(23-28-17-9-3-10-18-28)25-31(33)34(39(35)36)29-19-11-4-12-20-29/h1-22,34H,23-25H2/b30-21+,32-22-
InChIKeyRGANUPRQCKEWHS-NXQWWALTSA-N
XLogP5.81
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one with MolForge

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Related Compounds

(2E,9Z)-2-benzylidene-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408833
(5Z)-5-benzylidene-8-phenyl-4-thia-2,7-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2-dien-6-one
CID 12865776
(11S,14Z)-14-[(4-methylphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124631004
14-[(4-hydroxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3480132
(2E,5R,9E)-9-benzylidene-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 9497805
(11S)-14-[(4-methylsulfanylphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129441793
(2E,9E)-2-[(4-chlorophenyl)methylidene]-5-(4-fluorophenyl)-9-[(4-fluorophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 51370495
(5Z,14Z)-8-(4-methoxyphenyl)-5,14-bis[(4-methoxyphenyl)methylidene]-4-thia-2,7-diazatricyclo[7.5.0.03,7]tetradeca-1(9),2-dien-6-one
CID 177482430
14-[(3-bromo-4-hydroxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 23774650
(11R,14E)-14-[(3,5-dibromo-4-prop-2-enoxyphenyl)methylidene]-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597791
(2E,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 75408786
(2E,5S,9Z)-5-(4-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 98420812

Frequently Asked Questions

What is the IUPAC name of (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one?
The IUPAC name of (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one (CID 101388958) is (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one.
What is the SMILES notation for (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one?
The canonical SMILES for (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one is O=c1/c(=C/c2ccccc2)sc2n1C(c1ccccc1)C1=C(N=2)/C(=C/c2ccccc2)CN(Cc2ccccc2)C1.
What is the InChIKey of (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one?
The InChIKey is RGANUPRQCKEWHS-NXQWWALTSA-N. The full InChI is InChI=1S/C36H29N3OS/c40-35-32(22-27-15-7-2-8-16-27)41-36-37-33-30(21-26-13-5-1-6-14-26)24-38(23-28-17-9-3-10-18-28)25-31(33)34(39(35)36)29-19-11-4-12-20-29/h1-22,34H,23-25H2/b30-21+,32-22-.
What are the key properties of (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one?
(5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one has a molecular weight of 551.72 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,13E)-11-benzyl-5,13-dibenzylidene-8-phenyl-4-thia-2,7,11-triazatricyclo[7.4.0.03,7]trideca-1(9),2-dien-6-one is sourced from PubChem (CID 101388958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).