4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one

C20H20ClNO3S — CID 54688547

IUPAC4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1=C(O)C2(CCCCC2)COC1=O
InChIInChI=1S/C20H20ClNO3S/c1-12-16(22-18(26-12)13-5-7-14(21)8-6-13)15-17(23)20(11-25-19(15)24)9-3-2-4-10-20/h5-8,23H,2-4,9-11H2,1H3
InChIKeyHFWXHFWBOJWLJQ-UHFFFAOYSA-N
MW389.90 g/mol
LogP5.55
Rot. Bonds2

About 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one

4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one (PubChem CID 54688547) has the molecular formula C20H20ClNO3S and a molecular weight of 389.90 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one
PubChem CID54688547
Molecular FormulaC20H20ClNO3S
Molecular Weight389.90 g/mol
Exact Mass389.09
IUPAC Name4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1=C(O)C2(CCCCC2)COC1=O
InChIInChI=1S/C20H20ClNO3S/c1-12-16(22-18(26-12)13-5-7-14(21)8-6-13)15-17(23)20(11-25-19(15)24)9-3-2-4-10-20/h5-8,23H,2-4,9-11H2,1H3
InChIKeyHFWXHFWBOJWLJQ-UHFFFAOYSA-N
XLogP5.55
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.90
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one?
The IUPAC name of 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one (CID 54688547) is 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one?
The canonical SMILES for 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one is Cc1sc(-c2ccc(Cl)cc2)nc1C1=C(O)C2(CCCCC2)COC1=O.
What is the InChIKey of 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one?
The InChIKey is HFWXHFWBOJWLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3S/c1-12-16(22-18(26-12)13-5-7-14(21)8-6-13)15-17(23)20(11-25-19(15)24)9-3-2-4-10-20/h5-8,23H,2-4,9-11H2,1H3.
What are the key properties of 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one?
4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one has a molecular weight of 389.90 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-5-hydroxy-2-oxaspiro[5.5]undec-4-en-3-one is sourced from PubChem (CID 54688547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).