1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea

C23H29N3O3S — CID 176882012

IUPAC1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(/C=C4/SC(=O)NC4O)cc1)(C3)C2
InChIInChI=1S/C23H29N3O3S/c1-21-8-15-9-22(2,11-21)13-23(10-15,12-21)26-19(28)24-16-5-3-14(4-6-16)7-17-18(27)25-20(29)30-17/h3-7,15,18,27H,8-13H2,1-2H3,(H,25,29)(H2,24,26,28)/b17-7+
InChIKeyZAJBKGFQHHQVMT-REZTVBANSA-N
MW427.57 g/mol
LogP4.67
Rot. Bonds3

About 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea

1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea (PubChem CID 176882012) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea
PubChem CID176882012
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea
SMILESCC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(/C=C4/SC(=O)NC4O)cc1)(C3)C2
InChIInChI=1S/C23H29N3O3S/c1-21-8-15-9-22(2,11-21)13-23(10-15,12-21)26-19(28)24-16-5-3-14(4-6-16)7-17-18(27)25-20(29)30-17/h3-7,15,18,27H,8-13H2,1-2H3,(H,25,29)(H2,24,26,28)/b17-7+
InChIKeyZAJBKGFQHHQVMT-REZTVBANSA-N
XLogP4.67
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea (CID 176882012) is 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea is CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(/C=C4/SC(=O)NC4O)cc1)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea?
The InChIKey is ZAJBKGFQHHQVMT-REZTVBANSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-21-8-15-9-22(2,11-21)13-23(10-15,12-21)26-19(28)24-16-5-3-14(4-6-16)7-17-18(27)25-20(29)30-17/h3-7,15,18,27H,8-13H2,1-2H3,(H,25,29)(H2,24,26,28)/b17-7+.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea?
1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea has a molecular weight of 427.57 g/mol, XLogP of 4.67, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-3-[4-[(E)-(4-hydroxy-2-oxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]urea is sourced from PubChem (CID 176882012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).