2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid

C15H17FN2O2S — CID 136550329

IUPAC2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid
SMILESCCc1nc(CN(C)C(C(=O)O)c2ccccc2F)cs1
InChIInChI=1S/C15H17FN2O2S/c1-3-13-17-10(9-21-13)8-18(2)14(15(19)20)11-6-4-5-7-12(11)16/h4-7,9,14H,3,8H2,1-2H3,(H,19,20)
InChIKeyRXCHFDQWYVHBGN-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.10
Rot. Bonds6

About 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid

2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid (PubChem CID 136550329) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid
PubChem CID136550329
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid
SMILESCCc1nc(CN(C)C(C(=O)O)c2ccccc2F)cs1
InChIInChI=1S/C15H17FN2O2S/c1-3-13-17-10(9-21-13)8-18(2)14(15(19)20)11-6-4-5-7-12(11)16/h4-7,9,14H,3,8H2,1-2H3,(H,19,20)
InChIKeyRXCHFDQWYVHBGN-UHFFFAOYSA-N
XLogP3.10
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methyl)amino]-2-(2-fluorophenyl)acetic acid
CID 84751337
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 18759069
2-(N-ethylanilino)-2-(2-fluorophenyl)acetic acid
CID 84746440
2-[ethyl-[(2-ethyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 61012423
2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-6-fluorobenzoic acid
CID 104651306
2-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66376296
N'-benzyl-N'-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 104859101
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine
CID 86812794
2-[2-[2-(2-ethyl-1,3-thiazol-4-yl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183072
2-[dimethylamino-(2-fluorophenyl)methyl]butanoic acid
CID 116913127
4-acetyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-N-methylbenzenesulfonamide
CID 47051600

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid?
The IUPAC name of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid (CID 136550329) is 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid.
What is the SMILES notation for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid?
The canonical SMILES for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid is CCc1nc(CN(C)C(C(=O)O)c2ccccc2F)cs1.
What is the InChIKey of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid?
The InChIKey is RXCHFDQWYVHBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-3-13-17-10(9-21-13)8-18(2)14(15(19)20)11-6-4-5-7-12(11)16/h4-7,9,14H,3,8H2,1-2H3,(H,19,20).
What are the key properties of 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid?
2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid has a molecular weight of 308.38 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]-2-(2-fluorophenyl)acetic acid is sourced from PubChem (CID 136550329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).