3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one

C20H20ClNO2S — CID 10199382

IUPAC3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1=C(O)C2(CCCCC2)CC1=O
InChIInChI=1S/C20H20ClNO2S/c1-12-17(22-19(25-12)13-5-7-14(21)8-6-13)16-15(23)11-20(18(16)24)9-3-2-4-10-20/h5-8,24H,2-4,9-11H2,1H3
InChIKeyNZDCKBLDFOKTCH-UHFFFAOYSA-N
MW373.91 g/mol
LogP5.96
Rot. Bonds2

About 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one

3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one (PubChem CID 10199382) has the molecular formula C20H20ClNO2S and a molecular weight of 373.91 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one
PubChem CID10199382
Molecular FormulaC20H20ClNO2S
Molecular Weight373.91 g/mol
Exact Mass373.09
IUPAC Name3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one
SMILESCc1sc(-c2ccc(Cl)cc2)nc1C1=C(O)C2(CCCCC2)CC1=O
InChIInChI=1S/C20H20ClNO2S/c1-12-17(22-19(25-12)13-5-7-14(21)8-6-13)16-15(23)11-20(18(16)24)9-3-2-4-10-20/h5-8,24H,2-4,9-11H2,1H3
InChIKeyNZDCKBLDFOKTCH-UHFFFAOYSA-N
XLogP5.96
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.91
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one (CID 10199382) is 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one is Cc1sc(-c2ccc(Cl)cc2)nc1C1=C(O)C2(CCCCC2)CC1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
The InChIKey is NZDCKBLDFOKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2S/c1-12-17(22-19(25-12)13-5-7-14(21)8-6-13)16-15(23)11-20(18(16)24)9-3-2-4-10-20/h5-8,24H,2-4,9-11H2,1H3.
What are the key properties of 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one?
3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one has a molecular weight of 373.91 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5-methyl-1,3-thiazol-4-yl]-4-hydroxyspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 10199382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).