5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

C34H37ClN2O3S — CID 3938362

IUPAC5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C34H37ClN2O3S/c1-39-30-20-23(19-29(35)32(30)40-22-25-13-10-12-24-11-8-9-18-28(24)25)21-31-33(38)37(27-16-6-3-7-17-27)34(41-31)36-26-14-4-2-5-15-26/h8-13,18-21,26-27H,2-7,14-17,22H2,1H3/b31-21?,36-34-
InChIKeySROZFCCFUAQVMK-LVZLRGANSA-N
MW589.20 g/mol
LogP9.02
Rot. Bonds7

About 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3938362) has the molecular formula C34H37ClN2O3S and a molecular weight of 589.20 g/mol. Its IUPAC name is 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
PubChem CID3938362
Molecular FormulaC34H37ClN2O3S
Molecular Weight589.20 g/mol
Exact Mass588.22
IUPAC Name5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
SMILESCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C34H37ClN2O3S/c1-39-30-20-23(19-29(35)32(30)40-22-25-13-10-12-24-11-8-9-18-28(24)25)21-31-33(38)37(27-16-6-3-7-17-27)34(41-31)36-26-14-4-2-5-15-26/h8-13,18-21,26-27H,2-7,14-17,22H2,1H3/b31-21?,36-34-
InChIKeySROZFCCFUAQVMK-LVZLRGANSA-N
XLogP9.02
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.20
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 5005692
5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4313042
3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4239762
3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 3609170
5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3981808
2-[2-chloro-4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 3893063
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3892023
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126238160
5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 4539879
4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
CID 3968347
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 3617518
(5Z)-3-cyclohexyl-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 6150232

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3938362) is 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
The InChIKey is SROZFCCFUAQVMK-LVZLRGANSA-N. The full InChI is InChI=1S/C34H37ClN2O3S/c1-39-30-20-23(19-29(35)32(30)40-22-25-13-10-12-24-11-8-9-18-28(24)25)21-31-33(38)37(27-16-6-3-7-17-27)34(41-31)36-26-14-4-2-5-15-26/h8-13,18-21,26-27H,2-7,14-17,22H2,1H3/b31-21?,36-34-.
What are the key properties of 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?
5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 589.20 g/mol, XLogP of 9.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3938362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).