6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one

C21H15F3N2O3S2 — CID 25023770

IUPAC6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIInChI=1S/C21H15F3N2O3S2/c22-21(23,24)14-4-1-12(2-5-14)7-8-26-15-9-13(3-6-16(15)29-11-18(26)27)10-17-19(28)25-20(30)31-17/h1-6,9-10H,7-8,11H2,(H,25,28,30)/b17-10-
InChIKeyYUQBXATVVVPFPH-YVLHZVERSA-N
MW464.49 g/mol
LogP4.16
Rot. Bonds4

About 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one

6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 25023770) has the molecular formula C21H15F3N2O3S2 and a molecular weight of 464.49 g/mol. Its IUPAC name is 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
PubChem CID25023770
Molecular FormulaC21H15F3N2O3S2
Molecular Weight464.49 g/mol
Exact Mass464.05
IUPAC Name6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(C(F)(F)F)cc1)C(=O)CO2
InChIInChI=1S/C21H15F3N2O3S2/c22-21(23,24)14-4-1-12(2-5-14)7-8-26-15-9-13(3-6-16(15)29-11-18(26)27)10-17-19(28)25-20(30)31-17/h1-6,9-10H,7-8,11H2,(H,25,28,30)/b17-10-
InChIKeyYUQBXATVVVPFPH-YVLHZVERSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one (CID 25023770) is 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(C(F)(F)F)cc1)C(=O)CO2.
What is the InChIKey of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is YUQBXATVVVPFPH-YVLHZVERSA-N. The full InChI is InChI=1S/C21H15F3N2O3S2/c22-21(23,24)14-4-1-12(2-5-14)7-8-26-15-9-13(3-6-16(15)29-11-18(26)27)10-17-19(28)25-20(30)31-17/h1-6,9-10H,7-8,11H2,(H,25,28,30)/b17-10-.
What are the key properties of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one?
6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 464.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 25023770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).