2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid

C16H16FN3O5S — CID 122110088

IUPAC2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
SMILESCc1cc(NC(=O)CSCC(=O)Nc2ccc(CC(=O)O)c(F)c2)no1
InChIInChI=1S/C16H16FN3O5S/c1-9-4-13(20-25-9)19-15(22)8-26-7-14(21)18-11-3-2-10(5-16(23)24)12(17)6-11/h2-4,6H,5,7-8H2,1H3,(H,18,21)(H,23,24)(H,19,20,22)
InChIKeyOFVQMSQGKWNYLY-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.06
Rot. Bonds8

About 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid

2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid (PubChem CID 122110088) has the molecular formula C16H16FN3O5S and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
PubChem CID122110088
Molecular FormulaC16H16FN3O5S
Molecular Weight381.39 g/mol
Exact Mass381.08
IUPAC Name2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
SMILESCc1cc(NC(=O)CSCC(=O)Nc2ccc(CC(=O)O)c(F)c2)no1
InChIInChI=1S/C16H16FN3O5S/c1-9-4-13(20-25-9)19-15(22)8-26-7-14(21)18-11-3-2-10(5-16(23)24)12(17)6-11/h2-4,6H,5,7-8H2,1H3,(H,18,21)(H,23,24)(H,19,20,22)
InChIKeyOFVQMSQGKWNYLY-UHFFFAOYSA-N
XLogP2.06
TPSA121.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 7959729
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-pyridin-4-ylacetamide
CID 32921547
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 51297120
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 26699893
2-[2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid
CID 119218457
2-[2-fluoro-4-[(2-methylsulfanylacetyl)amino]phenyl]acetic acid
CID 122110095
N-(4-methoxyphenyl)-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 40589293
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-[3-(phenylcarbamoylamino)phenyl]acetamide
CID 46553294
2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-N-(4-phenylmethoxyphenyl)acetamide
CID 9314271
2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]acetic acid
CID 119171544
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534
N-[4-(4-bromophenoxy)phenyl]-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetamide
CID 37034630

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid (CID 122110088) is 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid is Cc1cc(NC(=O)CSCC(=O)Nc2ccc(CC(=O)O)c(F)c2)no1.
What is the InChIKey of 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?
The InChIKey is OFVQMSQGKWNYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O5S/c1-9-4-13(20-25-9)19-15(22)8-26-7-14(21)18-11-3-2-10(5-16(23)24)12(17)6-11/h2-4,6H,5,7-8H2,1H3,(H,18,21)(H,23,24)(H,19,20,22).
What are the key properties of 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid?
2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid has a molecular weight of 381.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 122110088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).