(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

C15H17N3OS2 — CID 142860531

IUPAC(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C(\C)N(C)c2ccccc2S)C(=O)N1CC=C
InChIInChI=1S/C15H17N3OS2/c1-4-9-18-14(19)13(21-15(18)16)10(2)17(3)11-7-5-6-8-12(11)20/h4-8,16,20H,1,9H2,2-3H3/b13-10+,16-15-
InChIKeySETGDEJYEANJBC-XMQQHHPKSA-N
MW319.45 g/mol
LogP3.34
Rot. Bonds4

About (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one

(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 142860531) has the molecular formula C15H17N3OS2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID142860531
Molecular FormulaC15H17N3OS2
Molecular Weight319.45 g/mol
Exact Mass319.08
IUPAC Name(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C(\C)N(C)c2ccccc2S)C(=O)N1CC=C
InChIInChI=1S/C15H17N3OS2/c1-4-9-18-14(19)13(21-15(18)16)10(2)17(3)11-7-5-6-8-12(11)20/h4-8,16,20H,1,9H2,2-3H3/b13-10+,16-15-
InChIKeySETGDEJYEANJBC-XMQQHHPKSA-N
XLogP3.34
TPSA47.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 142860531) is (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C(\C)N(C)c2ccccc2S)C(=O)N1CC=C.
What is the InChIKey of (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is SETGDEJYEANJBC-XMQQHHPKSA-N. The full InChI is InChI=1S/C15H17N3OS2/c1-4-9-18-14(19)13(21-15(18)16)10(2)17(3)11-7-5-6-8-12(11)20/h4-8,16,20H,1,9H2,2-3H3/b13-10+,16-15-.
What are the key properties of (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 319.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-imino-5-[1-(N-methyl-2-sulfanylanilino)ethylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 142860531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).