(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

C32H21F3N2O2S — CID 6514174

IUPAC(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2n1C(c1ccccc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C32H21F3N2O2S/c33-32(34,35)22-11-6-10-21(17-22)26-16-14-23(39-26)18-27-30(38)37-29(20-8-2-1-3-9-20)25-15-13-19-7-4-5-12-24(19)28(25)36-31(37)40-27/h1-12,14,16-18,29H,13,15H2/b27-18-
InChIKeyKSFQLMFYFNNDFP-IMRQLAEWSA-N
MW554.59 g/mol
LogP6.60
Rot. Bonds3

About (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one

(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (PubChem CID 6514174) has the molecular formula C32H21F3N2O2S and a molecular weight of 554.59 g/mol. Its IUPAC name is (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.

Molecular Properties

Compound Name(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
PubChem CID6514174
Molecular FormulaC32H21F3N2O2S
Molecular Weight554.59 g/mol
Exact Mass554.13
IUPAC Name(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
SMILESO=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2n1C(c1ccccc1)C1=C(N=2)c2ccccc2CC1
InChIInChI=1S/C32H21F3N2O2S/c33-32(34,35)22-11-6-10-21(17-22)26-16-14-23(39-26)18-27-30(38)37-29(20-8-2-1-3-9-20)25-15-13-19-7-4-5-12-24(19)28(25)36-31(37)40-27/h1-12,14,16-18,29H,13,15H2/b27-18-
InChIKeyKSFQLMFYFNNDFP-IMRQLAEWSA-N
XLogP6.60
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.59
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one with MolForge

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Related Compounds

11-(4-chlorophenyl)-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3489535
3-[5-[(E)-[(11R)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124539259
3-[5-[(E)-[(11R)-11-(4-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124538965
3-[5-[(E)-[(11R)-11-(3-methoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 124531218
(11S,14E)-14-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-11-(3-nitrophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531137
methyl 2-chloro-5-[5-[(E)-[(11S)-13-oxo-11-phenyl-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoate
CID 124539269
2-chloro-4-[5-[(Z)-[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 6522193
2-[5-[(Z)-[11-(4-bromophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
CID 6522876
(11R)-14-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-11-(3-fluorophenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 129443649
(14Z)-14-[[5-(1,3-benzothiazol-2-ylsulfanyl)furan-2-yl]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 6530061
14-[(5-methylfuran-2-yl)methylidene]-11-(4-methylphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 3767414
(11S,14E)-11-(4-fluorophenyl)-14-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124531160

Frequently Asked Questions

What is the IUPAC name of (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The IUPAC name of (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one (CID 6514174) is (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one.
What is the SMILES notation for (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The canonical SMILES for (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is O=c1/c(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)sc2n1C(c1ccccc1)C1=C(N=2)c2ccccc2CC1.
What is the InChIKey of (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
The InChIKey is KSFQLMFYFNNDFP-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H21F3N2O2S/c33-32(34,35)22-11-6-10-21(17-22)26-16-14-23(39-26)18-27-30(38)37-29(20-8-2-1-3-9-20)25-15-13-19-7-4-5-12-24(19)28(25)36-31(37)40-27/h1-12,14,16-18,29H,13,15H2/b27-18-.
What are the key properties of (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one?
(14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one has a molecular weight of 554.59 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-11-phenyl-14-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one is sourced from PubChem (CID 6514174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).