methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate

C18H15NO5S2 — CID 35395245

IUPACmethyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3nc(C)cs3)cc2)c1
InChIInChI=1S/C18H15NO5S2/c1-12-11-25-17(19-12)13-6-8-15(9-7-13)24-26(21,22)16-5-3-4-14(10-16)18(20)23-2/h3-11H,1-2H3
InChIKeyLSCMSEXRPDFDPD-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.67
Rot. Bonds5

About methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate

methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate (PubChem CID 35395245) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
PubChem CID35395245
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Namemethyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3nc(C)cs3)cc2)c1
InChIInChI=1S/C18H15NO5S2/c1-12-11-25-17(19-12)13-6-8-15(9-7-13)24-26(21,22)16-5-3-4-14(10-16)18(20)23-2/h3-11H,1-2H3
InChIKeyLSCMSEXRPDFDPD-UHFFFAOYSA-N
XLogP3.67
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-tert-butylphenoxy)sulfonylbenzoate
CID 31700792
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 3,4-difluorobenzenesulfonate
CID 26541216
methyl 3-(3-methoxycarbonylphenyl)sulfonyloxybenzoate
CID 31758187
[4-(4-methyl-1,3-thiazol-2-yl)phenyl] 1,3-dioxoisoindole-5-sulfonate
CID 56587615
methyl 3-(3-methoxyphenoxy)sulfonylbenzoate
CID 31701900
methyl 3-(3-iodophenoxy)sulfonylbenzoate
CID 31758191
diethyl 5-(3-methoxycarbonylphenyl)sulfonyloxybenzene-1,3-dicarboxylate
CID 25493165
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
methyl 2-fluoro-4-(4-methyl-1,3-thiazol-2-yl)benzoate
CID 172532469
methyl 3-(2,3,6-trimethylphenoxy)sulfonylbenzoate
CID 31701916
methyl 2-[[3-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]benzoate
CID 110356107
methyl 2-[[2-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]acetyl]amino]benzoate
CID 9123175

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate (CID 35395245) is methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3nc(C)cs3)cc2)c1.
What is the InChIKey of methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate?
The InChIKey is LSCMSEXRPDFDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-12-11-25-17(19-12)13-6-8-15(9-7-13)24-26(21,22)16-5-3-4-14(10-16)18(20)23-2/h3-11H,1-2H3.
What are the key properties of methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate?
methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-methyl-1,3-thiazol-2-yl)phenoxy]sulfonylbenzoate is sourced from PubChem (CID 35395245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).