(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

C28H25N5O4S — CID 6581767

IUPAC(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCOc1cc(/C=c2\sc3n(c2=O)N[C@@]2(c4ccccc4)N(C)C(=O)N(C)[C@]2(c2ccccc2)N=3)ccc1O
InChIInChI=1S/C28H25N5O4S/c1-31-26(36)32(2)28(20-12-8-5-9-13-20)27(31,19-10-6-4-7-11-19)29-25-33(30-28)24(35)23(38-25)17-18-14-15-21(34)22(16-18)37-3/h4-17,30,34H,1-3H3/b23-17-/t27-,28-/m0/s1
InChIKeyQEUQPXVRXITPMN-WPTCVENBSA-N
MW527.61 g/mol
LogP2.33
Rot. Bonds4

About (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione

(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (PubChem CID 6581767) has the molecular formula C28H25N5O4S and a molecular weight of 527.61 g/mol. Its IUPAC name is (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.

Molecular Properties

Compound Name(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
PubChem CID6581767
Molecular FormulaC28H25N5O4S
Molecular Weight527.61 g/mol
Exact Mass527.16
IUPAC Name(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione
SMILESCOc1cc(/C=c2\sc3n(c2=O)N[C@@]2(c4ccccc4)N(C)C(=O)N(C)[C@]2(c2ccccc2)N=3)ccc1O
InChIInChI=1S/C28H25N5O4S/c1-31-26(36)32(2)28(20-12-8-5-9-13-20)27(31,19-10-6-4-7-11-19)29-25-33(30-28)24(35)23(38-25)17-18-14-15-21(34)22(16-18)37-3/h4-17,30,34H,1-3H3/b23-17-/t27-,28-/m0/s1
InChIKeyQEUQPXVRXITPMN-WPTCVENBSA-N
XLogP2.33
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione with MolForge

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Related Compounds

(7E)-7-[(3,4-dimethoxyphenyl)methylidene]-3,3-diethyl-2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazin-6-one
CID 177384614
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008
3,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperazine-2,5-dione
CID 3391519
ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337084
3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1H-indol-2-one
CID 3486422
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4629084
(11R,14E)-11-(4-fluorophenyl)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 34396756
methyl 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3486521
(14E)-14-[(4-hydroxy-3-methoxyphenyl)methylidene]-11-(2-methoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 6306994
ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5345813
ethyl (2E)-5-(furan-2-yl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50903219
(2Z)-2-[5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 91896426

Frequently Asked Questions

What is the IUPAC name of (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The IUPAC name of (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione (CID 6581767) is (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione.
What is the SMILES notation for (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The canonical SMILES for (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is COc1cc(/C=c2\sc3n(c2=O)N[C@@]2(c4ccccc4)N(C)C(=O)N(C)[C@]2(c2ccccc2)N=3)ccc1O.
What is the InChIKey of (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
The InChIKey is QEUQPXVRXITPMN-WPTCVENBSA-N. The full InChI is InChI=1S/C28H25N5O4S/c1-31-26(36)32(2)28(20-12-8-5-9-13-20)27(31,19-10-6-4-7-11-19)29-25-33(30-28)24(35)23(38-25)17-18-14-15-21(34)22(16-18)37-3/h4-17,30,34H,1-3H3/b23-17-/t27-,28-/m0/s1.
What are the key properties of (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione?
(3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione has a molecular weight of 527.61 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,11Z)-11-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-3,7-diphenyl-10-thia-1,2,4,6,8-pentazatricyclo[7.3.0.03,7]dodec-8-ene-5,12-dione is sourced from PubChem (CID 6581767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).