3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C18H17N3O4S2 — CID 2271753

IUPAC3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc(C)on2)C1=O
InChIInChI=1S/C18H17N3O4S2/c1-11-9-15(20-25-11)19-16(22)7-8-21-17(23)14(27-18(21)26)10-12-5-3-4-6-13(12)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,22)/b14-10-
InChIKeyXKLOQHPJXBQUPF-UVTDQMKNSA-N
MW403.49 g/mol
LogP3.22
Rot. Bonds6

About 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide

3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 2271753) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID2271753
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC Name3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc(C)on2)C1=O
InChIInChI=1S/C18H17N3O4S2/c1-11-9-15(20-25-11)19-16(22)7-8-21-17(23)14(27-18(21)26)10-12-5-3-4-6-13(12)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,22)/b14-10-
InChIKeyXKLOQHPJXBQUPF-UVTDQMKNSA-N
XLogP3.22
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 2271753) is 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc(C)on2)C1=O.
What is the InChIKey of 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is XKLOQHPJXBQUPF-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-11-9-15(20-25-11)19-16(22)7-8-21-17(23)14(27-18(21)26)10-12-5-3-4-6-13(12)24-2/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,22)/b14-10-.
What are the key properties of 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 403.49 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 2271753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).