(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate

C19H22ClFN4O5S — CID 175547605

IUPAC(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESCC(Oc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl)C(=O)ON=C1CCCC1
InChIInChI=1S/C19H22ClFN4O5S/c1-10(16(26)30-22-11-6-4-5-7-11)29-15-9-14(13(21)8-12(15)20)25-17(27)23(2)19(31)24(3)18(25)28/h8-10,19,31H,4-7H2,1-3H3
InChIKeyHWRPSWQZPGYDJV-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.86
Rot. Bonds5

About (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate

(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (PubChem CID 175547605) has the molecular formula C19H22ClFN4O5S and a molecular weight of 472.93 g/mol. Its IUPAC name is (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Name(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
PubChem CID175547605
Molecular FormulaC19H22ClFN4O5S
Molecular Weight472.93 g/mol
Exact Mass472.10
IUPAC Name(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESCC(Oc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl)C(=O)ON=C1CCCC1
InChIInChI=1S/C19H22ClFN4O5S/c1-10(16(26)30-22-11-6-4-5-7-11)29-15-9-14(13(21)8-12(15)20)25-17(27)23(2)19(31)24(3)18(25)28/h8-10,19,31H,4-7H2,1-3H3
InChIKeyHWRPSWQZPGYDJV-UHFFFAOYSA-N
XLogP3.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]acetyl]amino]acetic acid
CID 175547568
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,3-diazinan-1-yl]phenoxy]-3-oxobutanamide
CID 162460152
[(Z)-(16-oxo-oxacyclohexadec-5-ylidene)amino] 2-(2-chlorophenoxy)propanoate
CID 25198686
(cyclohexylideneamino) 2-[4-(4-chlorophenoxy)phenoxy]propanoate
CID 13334447
(2-aminoacetyl) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547621
prop-2-enyl 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906749
(butan-2-ylamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanylidene-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
CID 175547597
2-methylpropyl (2R)-2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]propanoate
CID 15906750
(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 110193056
methyl 2-(5-amino-2-chloro-4-fluorophenoxy)propanoate
CID 22073037

Frequently Asked Questions

What is the IUPAC name of (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The IUPAC name of (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (CID 175547605) is (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.
What is the SMILES notation for (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The canonical SMILES for (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is CC(Oc1cc(N2C(=O)N(C)C(S)N(C)C2=O)c(F)cc1Cl)C(=O)ON=C1CCCC1.
What is the InChIKey of (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The InChIKey is HWRPSWQZPGYDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O5S/c1-10(16(26)30-22-11-6-4-5-7-11)29-15-9-14(13(21)8-12(15)20)25-17(27)23(2)19(31)24(3)18(25)28/h8-10,19,31H,4-7H2,1-3H3.
What are the key properties of (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
(cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate has a molecular weight of 472.93 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopentylideneamino) 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-4-sulfanyl-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is sourced from PubChem (CID 175547605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).