phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

C20H16N2O4S2 — CID 87953874

IUPACphenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESO=C1NC(=S)S/C1=C/c1ccc2c(c1)N(C(=O)Oc1ccccc1)CCCO2
InChIInChI=1S/C20H16N2O4S2/c23-18-17(28-19(27)21-18)12-13-7-8-16-15(11-13)22(9-4-10-25-16)20(24)26-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10H2,(H,21,23,27)/b17-12+
InChIKeyOKLIXWQFVPTURO-SFQUDFHCSA-N
MW412.49 g/mol
LogP3.96
Rot. Bonds2

About phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate

phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (PubChem CID 87953874) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.

Molecular Properties

Compound Namephenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
PubChem CID87953874
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Namephenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
SMILESO=C1NC(=S)S/C1=C/c1ccc2c(c1)N(C(=O)Oc1ccccc1)CCCO2
InChIInChI=1S/C20H16N2O4S2/c23-18-17(28-19(27)21-18)12-13-7-8-16-15(11-13)22(9-4-10-25-16)20(24)26-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10H2,(H,21,23,27)/b17-12+
InChIKeyOKLIXWQFVPTURO-SFQUDFHCSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10002690
(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87952377
N-(4-chlorophenyl)-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 10477887
5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91557563
5-[[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87961256
5-[(4-heptanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 85109532
4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile
CID 91220873
(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87953762
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-4-(3-phenoxypropyl)-1,4-benzoxazin-3-one
CID 76552648
[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] benzoate
CID 3521372
[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
CID 1353629

Frequently Asked Questions

What is the IUPAC name of phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The IUPAC name of phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate (CID 87953874) is phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate.
What is the SMILES notation for phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The canonical SMILES for phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is O=C1NC(=S)S/C1=C/c1ccc2c(c1)N(C(=O)Oc1ccccc1)CCCO2.
What is the InChIKey of phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
The InChIKey is OKLIXWQFVPTURO-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c23-18-17(28-19(27)21-18)12-13-7-8-16-15(11-13)22(9-4-10-25-16)20(24)26-14-5-2-1-3-6-14/h1-3,5-8,11-12H,4,9-10H2,(H,21,23,27)/b17-12+.
What are the key properties of phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate?
phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate is sourced from PubChem (CID 87953874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).