4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

C20H23NO3S — CID 84603468

IUPAC4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSCc3c(C)noc3C)c2cc1C(C)C
InChIInChI=1S/C20H23NO3S/c1-11(2)16-8-17-15(7-20(22)23-19(17)6-12(16)3)9-25-10-18-13(4)21-24-14(18)5/h6-8,11H,9-10H2,1-5H3
InChIKeyWJUHLVMRDYTASS-UHFFFAOYSA-N
MW357.48 g/mol
LogP5.26
Rot. Bonds5

About 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one

4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (PubChem CID 84603468) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.

Molecular Properties

Compound Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
PubChem CID84603468
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
SMILESCc1cc2oc(=O)cc(CSCc3c(C)noc3C)c2cc1C(C)C
InChIInChI=1S/C20H23NO3S/c1-11(2)16-8-17-15(7-20(22)23-19(17)6-12(16)3)9-25-10-18-13(4)21-24-14(18)5/h6-8,11H,9-10H2,1-5H3
InChIKeyWJUHLVMRDYTASS-UHFFFAOYSA-N
XLogP5.26
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.48
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2S)-2,3-dihydroxypropyl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 99814044
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
CID 8776334
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
CID 8775078
4-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 30194935
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
4-[[(2R)-2,3-dihydroxypropyl]sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 97069657
4-[[4-(dimethylamino)pyridin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8864736
4-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 3632309
3-methyl-2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 35861513
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
7-methyl-4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-6-propan-2-ylchromen-2-one
CID 16507654
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55769065

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The IUPAC name of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one (CID 84603468) is 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one.
What is the SMILES notation for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The canonical SMILES for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is Cc1cc2oc(=O)cc(CSCc3c(C)noc3C)c2cc1C(C)C.
What is the InChIKey of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
The InChIKey is WJUHLVMRDYTASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-11(2)16-8-17-15(7-20(22)23-19(17)6-12(16)3)9-25-10-18-13(4)21-24-14(18)5/h6-8,11H,9-10H2,1-5H3.
What are the key properties of 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one?
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one has a molecular weight of 357.48 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one is sourced from PubChem (CID 84603468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).