(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H10Cl2N2O3S3 — CID 87953762

IUPAC(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)c1cc(Cl)sc1Cl)CCO2
InChIInChI=1S/C17H10Cl2N2O3S3/c18-13-7-9(14(19)27-13)16(23)21-3-4-24-11-2-1-8(5-10(11)21)6-12-15(22)20-17(25)26-12/h1-2,5-7H,3-4H2,(H,20,22,25)/b12-6-
InChIKeyLFABLCZVSDLRKO-SDQBBNPISA-N
MW457.39 g/mol
LogP4.58
Rot. Bonds2

About (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 87953762) has the molecular formula C17H10Cl2N2O3S3 and a molecular weight of 457.39 g/mol. Its IUPAC name is (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID87953762
Molecular FormulaC17H10Cl2N2O3S3
Molecular Weight457.39 g/mol
Exact Mass455.92
IUPAC Name(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)c1cc(Cl)sc1Cl)CCO2
InChIInChI=1S/C17H10Cl2N2O3S3/c18-13-7-9(14(19)27-13)16(23)21-3-4-24-11-2-1-8(5-10(11)21)6-12-15(22)20-17(25)26-12/h1-2,5-7H,3-4H2,(H,20,22,25)/b12-6-
InChIKeyLFABLCZVSDLRKO-SDQBBNPISA-N
XLogP4.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 54.58
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 (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile
CID 91220873
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
(5Z)-5-[[4-(2-phenylsulfanylacetyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 10002690
5-[(4-heptanoyl-2,3-dihydro-1,4-benzoxazin-6-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 85109532
phenyl 7-[(E)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3,4-dihydro-2H-1,5-benzoxazepine-5-carboxylate
CID 87953874
(5Z)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2688418
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
(5Z)-5-[[5-(2-phenylethyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 87952377
4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
4-[(4-tert-butylphenyl)methyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 76552569
2-[2-chloro-4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 1335970

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1ccc2c(c1)N(C(=O)c1cc(Cl)sc1Cl)CCO2.
What is the InChIKey of (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LFABLCZVSDLRKO-SDQBBNPISA-N. The full InChI is InChI=1S/C17H10Cl2N2O3S3/c18-13-7-9(14(19)27-13)16(23)21-3-4-24-11-2-1-8(5-10(11)21)6-12-15(22)20-17(25)26-12/h1-2,5-7H,3-4H2,(H,20,22,25)/b12-6-.
What are the key properties of (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 457.39 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(2,5-dichlorothiophene-3-carbonyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 87953762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).