methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate

C20H19NO4S — CID 88579720

IUPACmethyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C3C(=O)[C@H]4CC[C@@H](C4)C3=O)c(C)s2)cc1
InChIInChI=1S/C20H19NO4S/c1-10-16(15-17(22)13-7-8-14(9-13)18(15)23)21-19(26-10)11-3-5-12(6-4-11)20(24)25-2/h3-6,13-15H,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyADRUEHLLZXWRTK-KBPBESRZSA-N
MW369.44 g/mol
LogP3.56
Rot. Bonds3

About methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate

methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate (PubChem CID 88579720) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate
PubChem CID88579720
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Namemethyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(C3C(=O)[C@H]4CC[C@@H](C4)C3=O)c(C)s2)cc1
InChIInChI=1S/C20H19NO4S/c1-10-16(15-17(22)13-7-8-14(9-13)18(15)23)21-19(26-10)11-3-5-12(6-4-11)20(24)25-2/h3-6,13-15H,7-9H2,1-2H3/t13-,14-/m0/s1
InChIKeyADRUEHLLZXWRTK-KBPBESRZSA-N
XLogP3.56
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-hydroxy-5-methyl-1,3-thiazol-2-yl)benzoate
CID 1474031
(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
CID 88579665
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate
CID 174276422
4-[4-(2,4-dioxo-3-bicyclo[3.2.1]octanyl)-5-methylthiophen-2-yl]benzoic acid
CID 66742060
4-(4,5-dimethyl-1,3-thiazol-2-yl)benzoyl chloride
CID 21313618
methyl 4-[5-(aminomethyl)-1,3-thiazol-2-yl]benzoate
CID 126697356
methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
CID 59755909
methyl 4-[5-(4-cyclohexyloxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 20655660
2,2,4,4-tetramethyl-6-[5-methyl-2-(4-methylphenyl)-1,3-thiazol-4-yl]cyclohexane-1,3,5-trione
CID 59562436
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate (CID 88579720) is methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc(C3C(=O)[C@H]4CC[C@@H](C4)C3=O)c(C)s2)cc1.
What is the InChIKey of methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate?
The InChIKey is ADRUEHLLZXWRTK-KBPBESRZSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-10-16(15-17(22)13-7-8-14(9-13)18(15)23)21-19(26-10)11-3-5-12(6-4-11)20(24)25-2/h3-6,13-15H,7-9H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate?
methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate has a molecular weight of 369.44 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate is sourced from PubChem (CID 88579720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).