4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine

C21H16F6N3O4S2- — CID 157060733

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C1C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C18H13F6NO4S.C3H4N2S/c19-17(20,21)10-7-11(18(22,23)24)9-13(8-10)29-15-5-6-25(16(15)26)12-1-3-14(4-2-12)30(27)28;4-3-5-1-2-6-3/h1-4,7-9,15H,5-6H2,(H,27,28);1-2H,(H2,4,5)/p-1
InChIKeyWVEDUGZCSSLIQJ-UHFFFAOYSA-M
MW552.50 g/mol
LogP4.87
Rot. Bonds4

About 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine

4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine (PubChem CID 157060733) has the molecular formula C21H16F6N3O4S2- and a molecular weight of 552.50 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
PubChem CID157060733
Molecular FormulaC21H16F6N3O4S2-
Molecular Weight552.50 g/mol
Exact Mass552.05
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine
SMILESNc1nccs1.O=C1C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1c1ccc(S(=O)[O-])cc1
InChIInChI=1S/C18H13F6NO4S.C3H4N2S/c19-17(20,21)10-7-11(18(22,23)24)9-13(8-10)29-15-5-6-25(16(15)26)12-1-3-14(4-2-12)30(27)28;4-3-5-1-2-6-3/h1-4,7-9,15H,5-6H2,(H,27,28);1-2H,(H2,4,5)/p-1
InChIKeyWVEDUGZCSSLIQJ-UHFFFAOYSA-M
XLogP4.87
TPSA108.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine (CID 157060733) is 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine is Nc1nccs1.O=C1C(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN1c1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
The InChIKey is WVEDUGZCSSLIQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13F6NO4S.C3H4N2S/c19-17(20,21)10-7-11(18(22,23)24)9-13(8-10)29-15-5-6-25(16(15)26)12-1-3-14(4-2-12)30(27)28;4-3-5-1-2-6-3/h1-4,7-9,15H,5-6H2,(H,27,28);1-2H,(H2,4,5)/p-1.
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine?
4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine has a molecular weight of 552.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenoxy]-2-oxopyrrolidin-1-yl]benzenesulfinate;1,3-thiazol-2-amine is sourced from PubChem (CID 157060733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).