[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate

C25H29NO6S — CID 126219921

IUPAC[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
SMILESCOCCN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O
InChIInChI=1S/C25H29NO6S/c1-30-6-5-26-22(27)21(33-24(26)29)11-15-3-4-19(20(10-15)31-2)32-23(28)25-12-16-7-17(13-25)9-18(8-16)14-25/h3-4,10-11,16-18H,5-9,12-14H2,1-2H3/b21-11-
InChIKeyVMTMIQQGVQPNRL-NHDPSOOVSA-N
MW471.58 g/mol
LogP4.50
Rot. Bonds7

About [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate

[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate (PubChem CID 126219921) has the molecular formula C25H29NO6S and a molecular weight of 471.58 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
PubChem CID126219921
Molecular FormulaC25H29NO6S
Molecular Weight471.58 g/mol
Exact Mass471.17
IUPAC Name[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
SMILESCOCCN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O
InChIInChI=1S/C25H29NO6S/c1-30-6-5-26-22(27)21(33-24(26)29)11-15-3-4-19(20(10-15)31-2)32-23(28)25-12-16-7-17(13-25)9-18(8-16)14-25/h3-4,10-11,16-18H,5-9,12-14H2,1-2H3/b21-11-
InChIKeyVMTMIQQGVQPNRL-NHDPSOOVSA-N
XLogP4.50
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-(4-oxo-3-propyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 126336141
[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] acetate
CID 126318722
[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] adamantane-1-carboxylate
CID 126159253
(5E)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126129262
[2-methoxy-4-[(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] adamantane-1-carboxylate
CID 2866032
[2-methoxy-4-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate
CID 6241395
(5E)-3-(2-methoxyethyl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142008
2-[5-[(3,4-dimethoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 2894896
N-(2-bromo-4,5-dimethylphenyl)-2-[2-methoxy-4-[(E)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 126200202
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(hydroxymethyl)-1,3-thiazolidine-2,4-dione
CID 75538988
2-[4-[(Z)-(2,4-dioxo-3-propyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]propanoic acid
CID 11988149
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126131078

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?
The IUPAC name of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate (CID 126219921) is [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?
The canonical SMILES for [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate is COCCN1C(=O)S/C(=C\c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)C1=O.
What is the InChIKey of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?
The InChIKey is VMTMIQQGVQPNRL-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H29NO6S/c1-30-6-5-26-22(27)21(33-24(26)29)11-15-3-4-19(20(10-15)31-2)32-23(28)25-12-16-7-17(13-25)9-18(8-16)14-25/h3-4,10-11,16-18H,5-9,12-14H2,1-2H3/b21-11-.
What are the key properties of [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate?
[2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate has a molecular weight of 471.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[3-(2-methoxyethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] adamantane-1-carboxylate is sourced from PubChem (CID 126219921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).