(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one

C43H38ClN3O3S — CID 137107775

IUPAC(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C43H38ClN3O3S/c1-2-49-39-23-29(15-18-38(39)50-27-28-13-16-32(44)17-14-28)24-40-42(48)46-43(51-40)45-33-25-36-34(30-9-5-3-6-10-30)19-21-47-22-20-35(37(26-33)41(36)47)31-11-7-4-8-12-31/h3-18,23-26,34-35H,2,19-22,27H2,1H3,(H,45,46,48)/b40-24-/t34-,35-/m0/s1
InChIKeyXDQGMZKUXYCVDA-GZZAAXTQSA-N
MW712.32 g/mol
LogP10.09
Rot. Bonds9

About (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one

(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one (PubChem CID 137107775) has the molecular formula C43H38ClN3O3S and a molecular weight of 712.32 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
PubChem CID137107775
Molecular FormulaC43H38ClN3O3S
Molecular Weight712.32 g/mol
Exact Mass711.23
IUPAC Name(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
SMILESCCOc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C43H38ClN3O3S/c1-2-49-39-23-29(15-18-38(39)50-27-28-13-16-32(44)17-14-28)24-40-42(48)46-43(51-40)45-33-25-36-34(30-9-5-3-6-10-30)19-21-47-22-20-35(37(26-33)41(36)47)31-11-7-4-8-12-31/h3-18,23-26,34-35H,2,19-22,27H2,1H3,(H,45,46,48)/b40-24-/t34-,35-/m0/s1
InChIKeyXDQGMZKUXYCVDA-GZZAAXTQSA-N
XLogP10.09
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.32
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
CID 137107364
(5Z)-2-[[(4R,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(3-methoxy-4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137044609
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 135733044
(5Z)-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137107691
(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137107689
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135487034
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135844371
(5E)-2-(3-chlorophenyl)imino-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063265
(5Z)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one
CID 137044663
(5Z)-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137122101
5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135487031
5-[(Z)-[2-[[(4R,10R)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxybenzoic acid
CID 137107360

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one (CID 137107775) is (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one is CCOc1cc(/C=C2\S/C(=N/c3cc4c5c(c3)[C@H](c3ccccc3)CCN5CC[C@H]4c3ccccc3)NC2=O)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?
The InChIKey is XDQGMZKUXYCVDA-GZZAAXTQSA-N. The full InChI is InChI=1S/C43H38ClN3O3S/c1-2-49-39-23-29(15-18-38(39)50-27-28-13-16-32(44)17-14-28)24-40-42(48)46-43(51-40)45-33-25-36-34(30-9-5-3-6-10-30)19-21-47-22-20-35(37(26-33)41(36)47)31-11-7-4-8-12-31/h3-18,23-26,34-35H,2,19-22,27H2,1H3,(H,45,46,48)/b40-24-/t34-,35-/m0/s1.
What are the key properties of (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one?
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one has a molecular weight of 712.32 g/mol, XLogP of 10.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-[[(4S,10S)-4,10-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl]imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137107775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).