2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid

C15H16ClFN4O6S — CID 175547568

IUPAC2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid
SMILESCN1C(=O)N(c2cc(OCC(=O)NCC(=O)O)c(Cl)cc2F)C(=O)N(C)C1S
InChIInChI=1S/C15H16ClFN4O6S/c1-19-13(25)21(14(26)20(2)15(19)28)9-4-10(7(16)3-8(9)17)27-6-11(22)18-5-12(23)24/h3-4,15,28H,5-6H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyMBCKRIWXTPHDBL-UHFFFAOYSA-N
MW434.83 g/mol
LogP1.20
Rot. Bonds6

About 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid

2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid (PubChem CID 175547568) has the molecular formula C15H16ClFN4O6S and a molecular weight of 434.83 g/mol. Its IUPAC name is 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid
PubChem CID175547568
Molecular FormulaC15H16ClFN4O6S
Molecular Weight434.83 g/mol
Exact Mass434.05
IUPAC Name2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid
SMILESCN1C(=O)N(c2cc(OCC(=O)NCC(=O)O)c(Cl)cc2F)C(=O)N(C)C1S
InChIInChI=1S/C15H16ClFN4O6S/c1-19-13(25)21(14(26)20(2)15(19)28)9-4-10(7(16)3-8(9)17)27-6-11(22)18-5-12(23)24/h3-4,15,28H,5-6H2,1-2H3,(H,18,22)(H,23,24)
InChIKeyMBCKRIWXTPHDBL-UHFFFAOYSA-N
XLogP1.20
TPSA119.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]oxypropanoate
CID 175547623
(1-ethoxy-1-oxopropan-2-yl) 2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorobenzoate
CID 175599431
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]acetic acid
CID 43091937
2-[[2-(2-chlorophenoxy)acetyl]amino]acetic acid
CID 9170949
2-hydroxyiminopropyl 2,4-dichloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)benzoate
CID 175516689
N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 115627905
2-(5-carbamoyl-2-chloro-4-fluorophenoxy)acetic acid
CID 139634524
2-(2-chloro-4-fluorophenoxy)-N-(2-chloroprop-2-enyl)acetamide
CID 115636624
2-[2-chloro-4-fluoro-5-(4-oxo-1,2,3-benzotriazin-3-yl)phenoxy]-N-propan-2-ylacetamide
CID 139226426
2-[2-chloro-5-[5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]-N-methylacetamide
CID 101148256
2-chloroethyl 2-[2-chloro-5-(1,3-dioxoisoindol-2-yl)-4-fluorophenoxy]acetate
CID 165341063
2-[2-chloro-5-[4-chloro-5-(difluoromethyl)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetic acid
CID 172823112

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid (CID 175547568) is 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid is CN1C(=O)N(c2cc(OCC(=O)NCC(=O)O)c(Cl)cc2F)C(=O)N(C)C1S.
What is the InChIKey of 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid?
The InChIKey is MBCKRIWXTPHDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O6S/c1-19-13(25)21(14(26)20(2)15(19)28)9-4-10(7(16)3-8(9)17)27-6-11(22)18-5-12(23)24/h3-4,15,28H,5-6H2,1-2H3,(H,18,22)(H,23,24).
What are the key properties of 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid?
2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid has a molecular weight of 434.83 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid is sourced from PubChem (CID 175547568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).