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

C20H14F2N2O3S2 — CID 25023773

IUPAC4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2
InChIInChI=1S/C20H14F2N2O3S2/c21-13-3-1-11(7-14(13)22)5-6-24-15-8-12(2-4-16(15)27-10-18(24)25)9-17-19(26)23-20(28)29-17/h1-4,7-9H,5-6,10H2,(H,23,26,28)/b17-9-
InChIKeyXJSCSMXPTMZIKX-MFOYZWKCSA-N
MW432.47 g/mol
LogP3.42
Rot. Bonds4

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

4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (PubChem CID 25023773) has the molecular formula C20H14F2N2O3S2 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
PubChem CID25023773
Molecular FormulaC20H14F2N2O3S2
Molecular Weight432.47 g/mol
Exact Mass432.04
IUPAC Name4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2
InChIInChI=1S/C20H14F2N2O3S2/c21-13-3-1-11(7-14(13)22)5-6-24-15-8-12(2-4-16(15)27-10-18(24)25)9-17-19(26)23-20(28)29-17/h1-4,7-9H,5-6,10H2,(H,23,26,28)/b17-9-
InChIKeyXJSCSMXPTMZIKX-MFOYZWKCSA-N
XLogP3.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.42
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 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (CID 25023773) is 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The InChIKey is XJSCSMXPTMZIKX-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H14F2N2O3S2/c21-13-3-1-11(7-14(13)22)5-6-24-15-8-12(2-4-16(15)27-10-18(24)25)9-17-19(26)23-20(28)29-17/h1-4,7-9H,5-6,10H2,(H,23,26,28)/b17-9-.
What are the key properties of 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one has a molecular weight of 432.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 25023773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).