4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid

C19H14F6N2O3S2 — CID 44621135

IUPAC4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
SMILESCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H14F6N2O3S2/c1-2-27-16(11-7-12(18(20,21)22)9-13(8-11)19(23,24)25)10-31-17(27)26-14-3-5-15(6-4-14)32(28,29)30/h3-10H,2H2,1H3,(H,28,29,30)/b26-17-
InChIKeyJWDDGAHUHYQMNZ-ONUIUJJFSA-N
MW496.45 g/mol
LogP5.75
Rot. Bonds4

About 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid

4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid (PubChem CID 44621135) has the molecular formula C19H14F6N2O3S2 and a molecular weight of 496.45 g/mol. Its IUPAC name is 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
PubChem CID44621135
Molecular FormulaC19H14F6N2O3S2
Molecular Weight496.45 g/mol
Exact Mass496.04
IUPAC Name4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid
SMILESCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C19H14F6N2O3S2/c1-2-27-16(11-7-12(18(20,21)22)9-13(8-11)19(23,24)25)10-31-17(27)26-14-3-5-15(6-4-14)32(28,29)30/h3-10H,2H2,1H3,(H,28,29,30)/b26-17-
InChIKeyJWDDGAHUHYQMNZ-ONUIUJJFSA-N
XLogP5.75
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.45
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The IUPAC name of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid (CID 44621135) is 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid is CCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs/c1=N\c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
The InChIKey is JWDDGAHUHYQMNZ-ONUIUJJFSA-N. The full InChI is InChI=1S/C19H14F6N2O3S2/c1-2-27-16(11-7-12(18(20,21)22)9-13(8-11)19(23,24)25)10-31-17(27)26-14-3-5-15(6-4-14)32(28,29)30/h3-10H,2H2,1H3,(H,28,29,30)/b26-17-.
What are the key properties of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid?
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid has a molecular weight of 496.45 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3-ethyl-1,3-thiazol-2-ylidene]amino]benzenesulfonic acid is sourced from PubChem (CID 44621135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).