4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile

C20H13N3O3S2 — CID 91220873

IUPAC4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCOc3ccc(C=C4SC(=S)NC4=O)cc32)cc1
InChIInChI=1S/C20H13N3O3S2/c21-11-12-1-4-14(5-2-12)19(25)23-7-8-26-16-6-3-13(9-15(16)23)10-17-18(24)22-20(27)28-17/h1-6,9-10H,7-8H2,(H,22,24,27)
InChIKeyBUGFTSIAUMZZAG-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.09
Rot. Bonds2

About 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile

4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile (PubChem CID 91220873) has the molecular formula C20H13N3O3S2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile
PubChem CID91220873
Molecular FormulaC20H13N3O3S2
Molecular Weight407.48 g/mol
Exact Mass407.04
IUPAC Name4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCOc3ccc(C=C4SC(=S)NC4=O)cc32)cc1
InChIInChI=1S/C20H13N3O3S2/c21-11-12-1-4-14(5-2-12)19(25)23-7-8-26-16-6-3-13(9-15(16)23)10-17-18(24)22-20(27)28-17/h1-6,9-10H,7-8H2,(H,22,24,27)
InChIKeyBUGFTSIAUMZZAG-UHFFFAOYSA-N
XLogP3.09
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.09
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'}

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Related Compounds

(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
5-[[5-(4-hexylbenzoyl)-3,4-dihydro-2H-1,5-benzoxazepin-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91557563
(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
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
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-[[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-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 142041140
4-benzyl-6-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 18452350
tert-butyl 7-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 11610219

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile?
The IUPAC name of 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile (CID 91220873) is 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile.
What is the SMILES notation for 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile?
The canonical SMILES for 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCOc3ccc(C=C4SC(=S)NC4=O)cc32)cc1.
What is the InChIKey of 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile?
The InChIKey is BUGFTSIAUMZZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O3S2/c21-11-12-1-4-14(5-2-12)19(25)23-7-8-26-16-6-3-13(9-15(16)23)10-17-18(24)22-20(27)28-17/h1-6,9-10H,7-8H2,(H,22,24,27).
What are the key properties of 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile?
4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile has a molecular weight of 407.48 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzonitrile is sourced from PubChem (CID 91220873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).