5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

C20H18ClNO3S — CID 68570179

IUPAC5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCC12CCC(O1)C1C(OCc3cnc(-c4ccc(Cl)cc4)s3)=CC(=O)C12
InChIInChI=1S/C20H18ClNO3S/c1-20-7-6-15(25-20)17-16(8-14(23)18(17)20)24-10-13-9-22-19(26-13)11-2-4-12(21)5-3-11/h2-5,8-9,15,17-18H,6-7,10H2,1H3
InChIKeyXDNUXVVJWCQZNL-UHFFFAOYSA-N
MW387.89 g/mol
LogP4.63
Rot. Bonds4

About 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one

5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (PubChem CID 68570179) has the molecular formula C20H18ClNO3S and a molecular weight of 387.89 g/mol. Its IUPAC name is 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.

Molecular Properties

Compound Name5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
PubChem CID68570179
Molecular FormulaC20H18ClNO3S
Molecular Weight387.89 g/mol
Exact Mass387.07
IUPAC Name5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one
SMILESCC12CCC(O1)C1C(OCc3cnc(-c4ccc(Cl)cc4)s3)=CC(=O)C12
InChIInChI=1S/C20H18ClNO3S/c1-20-7-6-15(25-20)17-16(8-14(23)18(17)20)24-10-13-9-22-19(26-13)11-2-4-12(21)5-3-11/h2-5,8-9,15,17-18H,6-7,10H2,1H3
InChIKeyXDNUXVVJWCQZNL-UHFFFAOYSA-N
XLogP4.63
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The IUPAC name of 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one (CID 68570179) is 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one.
What is the SMILES notation for 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The canonical SMILES for 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is CC12CCC(O1)C1C(OCc3cnc(-c4ccc(Cl)cc4)s3)=CC(=O)C12.
What is the InChIKey of 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
The InChIKey is XDNUXVVJWCQZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3S/c1-20-7-6-15(25-20)17-16(8-14(23)18(17)20)24-10-13-9-22-19(26-13)11-2-4-12(21)5-3-11/h2-5,8-9,15,17-18H,6-7,10H2,1H3.
What are the key properties of 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one?
5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one has a molecular weight of 387.89 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methoxy]-1-methyl-10-oxatricyclo[5.2.1.02,6]dec-4-en-3-one is sourced from PubChem (CID 68570179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).