[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate

C28H23BrClNO4S — CID 70826533

IUPAC[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate
SMILESCCc1sc(-c2ccc(Br)cc2C)nc1C1=C(OC(=O)c2ccc(Cl)cc2)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C28H23BrClNO4S/c1-3-20-24(31-27(36-20)17-9-6-15(29)12-13(17)2)23-25(32)21-18-10-11-19(34-18)22(21)26(23)35-28(33)14-4-7-16(30)8-5-14/h4-9,12,18-19,21-22H,3,10-11H2,1-2H3/t18-,19+,21-,22+/m1/s1
InChIKeyCKHDGIUMGNFCSH-KIZRIRGWSA-N
MW584.92 g/mol
LogP7.04
Rot. Bonds5

About [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate

[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate (PubChem CID 70826533) has the molecular formula C28H23BrClNO4S and a molecular weight of 584.92 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate
PubChem CID70826533
Molecular FormulaC28H23BrClNO4S
Molecular Weight584.92 g/mol
Exact Mass583.02
IUPAC Name[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate
SMILESCCc1sc(-c2ccc(Br)cc2C)nc1C1=C(OC(=O)c2ccc(Cl)cc2)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C28H23BrClNO4S/c1-3-20-24(31-27(36-20)17-9-6-15(29)12-13(17)2)23-25(32)21-18-10-11-19(34-18)22(21)26(23)35-28(33)14-4-7-16(30)8-5-14/h4-9,12,18-19,21-22H,3,10-11H2,1-2H3/t18-,19+,21-,22+/m1/s1
InChIKeyCKHDGIUMGNFCSH-KIZRIRGWSA-N
XLogP7.04
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.92
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate?
The IUPAC name of [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate (CID 70826533) is [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate.
What is the SMILES notation for [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate?
The canonical SMILES for [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate is CCc1sc(-c2ccc(Br)cc2C)nc1C1=C(OC(=O)c2ccc(Cl)cc2)[C@@H]2[C@H](C1=O)[C@H]1CC[C@@H]2O1.
What is the InChIKey of [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate?
The InChIKey is CKHDGIUMGNFCSH-KIZRIRGWSA-N. The full InChI is InChI=1S/C28H23BrClNO4S/c1-3-20-24(31-27(36-20)17-9-6-15(29)12-13(17)2)23-25(32)21-18-10-11-19(34-18)22(21)26(23)35-28(33)14-4-7-16(30)8-5-14/h4-9,12,18-19,21-22H,3,10-11H2,1-2H3/t18-,19+,21-,22+/m1/s1.
What are the key properties of [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate?
[(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate has a molecular weight of 584.92 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R)-4-[2-(4-bromo-2-methylphenyl)-5-ethyl-1,3-thiazol-4-yl]-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 4-chlorobenzoate is sourced from PubChem (CID 70826533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).