methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate

C15H15FN2O6S2 — CID 171830034

IUPACmethyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
SMILESCNC(=O)c1cc(COc2nsc(S(C)(=O)=O)c2C(=O)OC)ccc1F
InChIInChI=1S/C15H15FN2O6S2/c1-17-12(19)9-6-8(4-5-10(9)16)7-24-13-11(14(20)23-2)15(25-18-13)26(3,21)22/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyOBWQSWRZIGETST-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.41
Rot. Bonds6

About methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate

methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate (PubChem CID 171830034) has the molecular formula C15H15FN2O6S2 and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
PubChem CID171830034
Molecular FormulaC15H15FN2O6S2
Molecular Weight402.43 g/mol
Exact Mass402.04
IUPAC Namemethyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
SMILESCNC(=O)c1cc(COc2nsc(S(C)(=O)=O)c2C(=O)OC)ccc1F
InChIInChI=1S/C15H15FN2O6S2/c1-17-12(19)9-6-8(4-5-10(9)16)7-24-13-11(14(20)23-2)15(25-18-13)26(3,21)22/h4-6H,7H2,1-3H3,(H,17,19)
InChIKeyOBWQSWRZIGETST-UHFFFAOYSA-N
XLogP1.41
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 5-amino-3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-1,2-thiazole-4-carboxylate
CID 171829947
methyl 3-[(2-fluoro-5-methoxycarbonylphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
CID 171829962
methyl 3-[(2-fluoro-3-methoxyphenyl)methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate
CID 171829756
methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829612
methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-[(3-fluoro-4-methoxyphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 171829647
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829613
5-butyl-2-fluoro-N-methylbenzamide
CID 147314196
methyl 5-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-1,2-thiazole-4-carboxylate
CID 171829599
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829727
methyl 2-fluoro-5-[[(2-methylpropan-2-yl)oxyamino]methyl]benzoate
CID 142811303
methyl 2-fluoro-5-(2-oxoethyl)benzoate
CID 57443298
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
CID 72698508

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate (CID 171830034) is methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate is CNC(=O)c1cc(COc2nsc(S(C)(=O)=O)c2C(=O)OC)ccc1F.
What is the InChIKey of methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
The InChIKey is OBWQSWRZIGETST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O6S2/c1-17-12(19)9-6-8(4-5-10(9)16)7-24-13-11(14(20)23-2)15(25-18-13)26(3,21)22/h4-6H,7H2,1-3H3,(H,17,19).
What are the key properties of methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate?
methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-fluoro-3-(methylcarbamoyl)phenyl]methoxy]-5-methylsulfonyl-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171830034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).