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

C19H14N4O4S2 — CID 124576680

IUPAC(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C19H14N4O4S2/c1-2-15-21-22-19(29-15)16-17(24)14(28-18(16)20)9-12-6-7-13(27-12)10-4-3-5-11(8-10)23(25)26/h3-9,16,20H,2H2,1H3/b14-9-,20-18-/t16-/m0/s1
InChIKeySSSHGGLBDGKPIP-OZSNTJKYSA-N
MW426.48 g/mol
LogP4.69
Rot. Bonds5

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

(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one (PubChem CID 124576680) has the molecular formula C19H14N4O4S2 and a molecular weight of 426.48 g/mol. Its IUPAC name is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one
PubChem CID124576680
Molecular FormulaC19H14N4O4S2
Molecular Weight426.48 g/mol
Exact Mass426.05
IUPAC Name(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one
SMILES[H]/N=C1\S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@@H]1c1nnc(CC)s1
InChIInChI=1S/C19H14N4O4S2/c1-2-15-21-22-19(29-15)16-17(24)14(28-18(16)20)9-12-6-7-13(27-12)10-4-3-5-11(8-10)23(25)26/h3-9,16,20H,2H2,1H3/b14-9-,20-18-/t16-/m0/s1
InChIKeySSSHGGLBDGKPIP-OZSNTJKYSA-N
XLogP4.69
TPSA122.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one with MolForge

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Related Compounds

(2Z,4R)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-4-(1,3-thiazol-2-yl)thiolan-3-one
CID 124577292
4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-nitrofuran-2-yl)methylidene]thiolan-3-one
CID 3276261
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(5-piperidin-1-ylfuran-2-yl)methylidene]thiolan-3-one
CID 124577198
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 4529058
2-amino-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazol-4-one
CID 3097374
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124576999
2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576426
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126343092
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
CID 124577759
(5E)-3-(4-ethylphenyl)-5-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6136450
2-[(1-benzylindol-3-yl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 3952949

Frequently Asked Questions

What is the IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one?
The IUPAC name of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one (CID 124576680) is (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one is [H]/N=C1\S/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)[C@@H]1c1nnc(CC)s1.
What is the InChIKey of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one?
The InChIKey is SSSHGGLBDGKPIP-OZSNTJKYSA-N. The full InChI is InChI=1S/C19H14N4O4S2/c1-2-15-21-22-19(29-15)16-17(24)14(28-18(16)20)9-12-6-7-13(27-12)10-4-3-5-11(8-10)23(25)26/h3-9,16,20H,2H2,1H3/b14-9-,20-18-/t16-/m0/s1.
What are the key properties of (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one?
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one has a molecular weight of 426.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]thiolan-3-one is sourced from PubChem (CID 124576680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).