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

C22H20N2O3S2 — CID 18452190

IUPAC4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESCc1cc(C)cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIInChI=1S/C22H20N2O3S2/c1-13-7-14(2)9-16(8-13)5-6-24-17-10-15(3-4-18(17)27-12-20(24)25)11-19-21(26)23-22(28)29-19/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,26,28)/b19-11-
InChIKeyJEHCYNLYIHOPCJ-ODLFYWEKSA-N
MW424.55 g/mol
LogP3.76
Rot. Bonds4

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

4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (PubChem CID 18452190) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
PubChem CID18452190
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
SMILESCc1cc(C)cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1
InChIInChI=1S/C22H20N2O3S2/c1-13-7-14(2)9-16(8-13)5-6-24-17-10-15(3-4-18(17)27-12-20(24)25)11-19-21(26)23-22(28)29-19/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,26,28)/b19-11-
InChIKeyJEHCYNLYIHOPCJ-ODLFYWEKSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.76
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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Related Compounds

4-[(4-tert-butylphenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 10455817
4-[2-(3-chlorophenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452193
4-[2-(3-methoxyphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452195
4-[2-(4-chlorophenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452198
4-[2-(4-methoxyphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452200
4-[(3,4-dimethylphenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452237
4-[(4-chlorophenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452323
4-benzyl-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452350
4-[2-(4-methylphenyl)ethyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452409
6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-{[4-(trifluoromethyl)phenyl]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452424
6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-(2-phenylethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 18452430
4-[(4-methylphenyl)methyl]-6-{[(5Z)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 25023763

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one (CID 18452190) is 4-[2-(3,5-dimethylphenyl)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-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is Cc1cc(C)cc(CCN2C(=O)COc3ccc(/C=C4\SC(=S)NC4=O)cc32)c1.
What is the InChIKey of 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
The InChIKey is JEHCYNLYIHOPCJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-13-7-14(2)9-16(8-13)5-6-24-17-10-15(3-4-18(17)27-12-20(24)25)11-19-21(26)23-22(28)29-19/h3-4,7-11H,5-6,12H2,1-2H3,(H,23,26,28)/b19-11-.
What are the key properties of 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one?
4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one has a molecular weight of 424.55 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenyl)ethyl]-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 18452190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).