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

C20H16N2O3S2 — CID 18452430

IUPAC6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)C(=O)CO2
InChIInChI=1S/C20H16N2O3S2/c23-18-12-25-16-7-6-14(11-17-19(24)21-20(26)27-17)10-15(16)22(18)9-8-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,24,26)/b17-11-
InChIKeyUEJKWDBDXKUUFQ-BOPFTXTBSA-N
MW396.49 g/mol
LogP3.14
Rot. Bonds4

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

6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one (PubChem CID 18452430) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one
PubChem CID18452430
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)C(=O)CO2
InChIInChI=1S/C20H16N2O3S2/c23-18-12-25-16-7-6-14(11-17-19(24)21-20(26)27-17)10-15(16)22(18)9-8-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,24,26)/b17-11-
InChIKeyUEJKWDBDXKUUFQ-BOPFTXTBSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.14
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-phenylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one (CID 18452430) is 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-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-phenylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(CCc1ccccc1)C(=O)CO2.
What is the InChIKey of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one?
The InChIKey is UEJKWDBDXKUUFQ-BOPFTXTBSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c23-18-12-25-16-7-6-14(11-17-19(24)21-20(26)27-17)10-15(16)22(18)9-8-13-4-2-1-3-5-13/h1-7,10-11H,8-9,12H2,(H,21,24,26)/b17-11-.
What are the key properties of 6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one?
6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(2-phenylethyl)-1,4-benzoxazin-3-one has a molecular weight of 396.49 g/mol, XLogP of 3.14, 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-phenylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 18452430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).