(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one

C15H11I2N3O2S2 — CID 126343092

IUPAC(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(I)cc(I)c2O)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C15H11I2N3O2S2/c1-2-10-19-20-15(24-10)11-13(22)9(23-14(11)18)4-6-3-7(16)5-8(17)12(6)21/h3-5,11,18,21H,2H2,1H3/b9-4-,18-14-/t11-/m0/s1
InChIKeyRLUWEWHNVZAKQF-LMZODVQGSA-N
MW583.21 g/mol
LogP4.43
Rot. Bonds3

About (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one

(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one (PubChem CID 126343092) has the molecular formula C15H11I2N3O2S2 and a molecular weight of 583.21 g/mol. Its IUPAC name is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
PubChem CID126343092
Molecular FormulaC15H11I2N3O2S2
Molecular Weight583.21 g/mol
Exact Mass582.84
IUPAC Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2cc(I)cc(I)c2O)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C15H11I2N3O2S2/c1-2-10-19-20-15(24-10)11-13(22)9(23-14(11)18)4-6-3-7(16)5-8(17)12(6)21/h3-5,11,18,21H,2H2,1H3/b9-4-,18-14-/t11-/m0/s1
InChIKeyRLUWEWHNVZAKQF-LMZODVQGSA-N
XLogP4.43
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.21
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one?
The IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one (CID 126343092) is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one.
What is the SMILES notation for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one?
The canonical SMILES for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one is [H]/N=C1\S/C(=C\c2cc(I)cc(I)c2O)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one?
The InChIKey is RLUWEWHNVZAKQF-LMZODVQGSA-N. The full InChI is InChI=1S/C15H11I2N3O2S2/c1-2-10-19-20-15(24-10)11-13(22)9(23-14(11)18)4-6-3-7(16)5-8(17)12(6)21/h3-5,11,18,21H,2H2,1H3/b9-4-,18-14-/t11-/m0/s1.
What are the key properties of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one?
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one has a molecular weight of 583.21 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one is sourced from PubChem (CID 126343092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).