(5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one

C21H23NOS — CID 118719699

IUPAC(5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/C34CC5CC(CC(C5)C3)C4)S2)cc1
InChIInChI=1S/C21H23NOS/c1-13-2-4-17(5-3-13)20-22-19(23)18(24-20)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3/b18-12-
InChIKeyYTDGFNFTKLQXLO-PDGQHHTCSA-N
MW337.49 g/mol
LogP5.12
Rot. Bonds2

About (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one

(5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one (PubChem CID 118719699) has the molecular formula C21H23NOS and a molecular weight of 337.49 g/mol. Its IUPAC name is (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
PubChem CID118719699
Molecular FormulaC21H23NOS
Molecular Weight337.49 g/mol
Exact Mass337.15
IUPAC Name(5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
SMILESCc1ccc(C2=NC(=O)/C(=C/C34CC5CC(CC(C5)C3)C4)S2)cc1
InChIInChI=1S/C21H23NOS/c1-13-2-4-17(5-3-13)20-22-19(23)18(24-20)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3/b18-12-
InChIKeyYTDGFNFTKLQXLO-PDGQHHTCSA-N
XLogP5.12
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one (CID 118719699) is (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one is Cc1ccc(C2=NC(=O)/C(=C/C34CC5CC(CC(C5)C3)C4)S2)cc1.
What is the InChIKey of (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
The InChIKey is YTDGFNFTKLQXLO-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H23NOS/c1-13-2-4-17(5-3-13)20-22-19(23)18(24-20)12-21-9-14-6-15(10-21)8-16(7-14)11-21/h2-5,12,14-16H,6-11H2,1H3/b18-12-.
What are the key properties of (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one?
(5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one has a molecular weight of 337.49 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1-adamantylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one is sourced from PubChem (CID 118719699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).