methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate

C14H15FN2O2S — CID 80570354

IUPACmethyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2cccc(F)c2)nc1C
InChIInChI=1S/C14H15FN2O2S/c1-9-12(13(18)19-3)20-14(16-9)17(2)8-10-5-4-6-11(15)7-10/h4-7H,8H2,1-3H3
InChIKeyNSAQDSYFNFXXMJ-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.01
Rot. Bonds4

About methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 80570354) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID80570354
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N(C)Cc2cccc(F)c2)nc1C
InChIInChI=1S/C14H15FN2O2S/c1-9-12(13(18)19-3)20-14(16-9)17(2)8-10-5-4-6-11(15)7-10/h4-7H,8H2,1-3H3
InChIKeyNSAQDSYFNFXXMJ-UHFFFAOYSA-N
XLogP3.01
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-fluorophenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423413
methyl 2-[(3-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 113288023
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
N-[(3-fluorophenyl)methyl]-N,4-dimethyl-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 62764340
methyl 2-[(3-methoxyphenyl)methyl-methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115424187
methyl 4-chloro-2-[(4-chloro-3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylate
CID 133431019
[2-[(3-fluorophenyl)methyl-methylamino]-4-(methoxymethyl)-1,3-thiazol-5-yl]methanol
CID 107510880
1-[2-[benzyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
CID 13144636
2-(3-fluoro-N-methylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765130
3-[2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazol-4-yl]propanoic acid
CID 103486092
ethyl 2-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 166335978

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate (CID 80570354) is methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N(C)Cc2cccc(F)c2)nc1C.
What is the InChIKey of methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is NSAQDSYFNFXXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-9-12(13(18)19-3)20-14(16-9)17(2)8-10-5-4-6-11(15)7-10/h4-7H,8H2,1-3H3.
What are the key properties of methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluorophenyl)methyl-methylamino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80570354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).