(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one

C22H18N4O4S2 — CID 126339953

About (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one

(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one (PubChem CID 126339953) has the molecular formula C22H18N4O4S2 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one.

Molecular Properties

• Compound Name: (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one
• PubChem CID: 126339953
• Molecular Formula: C22H18N4O4S2
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.08
• IUPAC Name: (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one
• SMILES: [H]/N=C1\S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[C@H]1c1nnc(CC)s1
• InChI: InChI=1S/C22H18N4O4S2/c1-2-18-24-25-22(32-18)19-20(27)17(31-21(19)23)11-13-5-9-16(10-6-13)30-12-14-3-7-15(8-4-14)26(28)29/h3-11,19,23H,2,12H2,1H3/b17-11-,23-21-/t19-/m1/s1
• InChIKey: DABBLMLGQNCQTF-XPQFFJJQSA-N
• XLogP: 5.01
• TPSA: 119.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one?

The IUPAC name of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one (CID 126339953) is (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one.

What is the SMILES notation for (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one?

The canonical SMILES for (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)C(=O)[C@H]1c1nnc(CC)s1.

What is the InChIKey of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one?

The InChIKey is DABBLMLGQNCQTF-XPQFFJJQSA-N. The full InChI is InChI=1S/C22H18N4O4S2/c1-2-18-24-25-22(32-18)19-20(27)17(31-21(19)23)11-13-5-9-16(10-6-13)30-12-14-3-7-15(8-4-14)26(28)29/h3-11,19,23H,2,12H2,1H3/b17-11-,23-21-/t19-/m1/s1.

What are the key properties of (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one?

(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one has a molecular weight of 466.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]thiolan-3-one is sourced from PubChem (CID 126339953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).