methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

C15H13ClN2O5S — CID 97266368

IUPACmethyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1c(Cl)nc2sccn12
InChIInChI=1S/C15H13ClN2O5S/c1-7-5-9(19)12(21)13(23-7)8(6-10(20)22-2)11-14(16)17-15-18(11)3-4-24-15/h3-5,8,21H,6H2,1-2H3/t8-/m0/s1
InChIKeyBJFVVLSLNKHCHP-QMMMGPOBSA-N
MW368.80 g/mol
LogP2.71
Rot. Bonds4

About methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate

methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (PubChem CID 97266368) has the molecular formula C15H13ClN2O5S and a molecular weight of 368.80 g/mol. Its IUPAC name is methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
PubChem CID97266368
Molecular FormulaC15H13ClN2O5S
Molecular Weight368.80 g/mol
Exact Mass368.02
IUPAC Namemethyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate
SMILESCOC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1c(Cl)nc2sccn12
InChIInChI=1S/C15H13ClN2O5S/c1-7-5-9(19)12(21)13(23-7)8(6-10(20)22-2)11-14(16)17-15-18(11)3-4-24-15/h3-5,8,21H,6H2,1-2H3/t8-/m0/s1
InChIKeyBJFVVLSLNKHCHP-QMMMGPOBSA-N
XLogP2.71
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-[3-hydroxy-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxopyran-2-yl]propanoate
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methyl 3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-(5-phenylfuran-2-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate (CID 97266368) is methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is COC(=O)C[C@H](c1oc(C)cc(=O)c1O)c1c(Cl)nc2sccn12.
What is the InChIKey of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
The InChIKey is BJFVVLSLNKHCHP-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13ClN2O5S/c1-7-5-9(19)12(21)13(23-7)8(6-10(20)22-2)11-14(16)17-15-18(11)3-4-24-15/h3-5,8,21H,6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate?
methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate has a molecular weight of 368.80 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-3-(3-hydroxy-6-methyl-4-oxopyran-2-yl)propanoate is sourced from PubChem (CID 97266368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).