[(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium

C16H15F3N2O4PS3+ — CID 88996528

IUPAC[(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium
SMILESCCN1/C(=C/C=C2/SC(=S)N(C[P+](O)(O)O)C2=O)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H15F3N2O4PS3/c1-2-20-10-7-9(16(17,18)19)3-4-11(10)28-13(20)6-5-12-14(22)21(15(27)29-12)8-26(23,24)25/h3-7,23-25H,2,8H2,1H3/q+1/b12-5+,13-6-
InChIKeyYCKRSGVFPPPJJU-GFZODGFISA-N
MW483.48 g/mol
LogP3.92
Rot. Bonds4

About [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium

[(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium (PubChem CID 88996528) has the molecular formula C16H15F3N2O4PS3+ and a molecular weight of 483.48 g/mol. Its IUPAC name is [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium.

Molecular Properties

Compound Name[(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium
PubChem CID88996528
Molecular FormulaC16H15F3N2O4PS3+
Molecular Weight483.48 g/mol
Exact Mass482.99
IUPAC Name[(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium
SMILESCCN1/C(=C/C=C2/SC(=S)N(C[P+](O)(O)O)C2=O)Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C16H15F3N2O4PS3/c1-2-20-10-7-9(16(17,18)19)3-4-11(10)28-13(20)6-5-12-14(22)21(15(27)29-12)8-26(23,24)25/h3-7,23-25H,2,8H2,1H3/q+1/b12-5+,13-6-
InChIKeyYCKRSGVFPPPJJU-GFZODGFISA-N
XLogP3.92
TPSA84.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6989535
2-[(5E)-5-[(2Z)-2-(5-cyano-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 88996540
(5Z)-5-[(2Z)-2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-(iodomethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 149469123
(5Z)-3-butyl-5-[(2E)-2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21232885
5-[2-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3604919
2-[(5E)-5-[(2Z)-2-(5,6-dibromo-3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59600938
5-[2-(3-ethyl-5-phenyl-1,3-benzothiazol-2-ylidene)ethylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3096446
3-[3-ethyl-2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-1,3-benzothiazol-6-yl]prop-2-enoic acid
CID 71436868
(5Z)-3-ethyl-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 2256447
(4-ethenylphenyl)methyl 2-[5-[2-(3-ethyl-1,3-benzothiazol-2-ylidene)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 165367325
5-[2-[6-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-2-ylidene]ethylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3531149
(5Z)-3-ethyl-5-[(2E)-2-[1-(2-hydroxyethyl)benzo[e][1,3]benzothiazol-2-ylidene]ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2174846

Frequently Asked Questions

What is the IUPAC name of [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium?
The IUPAC name of [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium (CID 88996528) is [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium.
What is the SMILES notation for [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium?
The canonical SMILES for [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium is CCN1/C(=C/C=C2/SC(=S)N(C[P+](O)(O)O)C2=O)Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium?
The InChIKey is YCKRSGVFPPPJJU-GFZODGFISA-N. The full InChI is InChI=1S/C16H15F3N2O4PS3/c1-2-20-10-7-9(16(17,18)19)3-4-11(10)28-13(20)6-5-12-14(22)21(15(27)29-12)8-26(23,24)25/h3-7,23-25H,2,8H2,1H3/q+1/b12-5+,13-6-.
What are the key properties of [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium?
[(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium has a molecular weight of 483.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methyl-trihydroxyphosphanium is sourced from PubChem (CID 88996528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).