(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

C16H16N4OS2 — CID 18844781

IUPAC(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2nc(C)cs2)N(C)C1=O)c1cccc(N)c1
InChIInChI=1S/C16H16N4OS2/c1-9-8-22-15(18-9)19-16-20(3)14(21)13(23-16)10(2)11-5-4-6-12(17)7-11/h4-8H,17H2,1-3H3/b13-10-,19-16+
InChIKeyYFHXYSJNQDFLJV-LPDGQVOVSA-N
MW344.47 g/mol
LogP3.66
Rot. Bonds2

About (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18844781) has the molecular formula C16H16N4OS2 and a molecular weight of 344.47 g/mol. Its IUPAC name is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
PubChem CID18844781
Molecular FormulaC16H16N4OS2
Molecular Weight344.47 g/mol
Exact Mass344.08
IUPAC Name(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESC/C(=C1/S/C(=N/c2nc(C)cs2)N(C)C1=O)c1cccc(N)c1
InChIInChI=1S/C16H16N4OS2/c1-9-8-22-15(18-9)19-16-20(3)14(21)13(23-16)10(2)11-5-4-6-12(17)7-11/h4-8H,17H2,1-3H3/b13-10-,19-16+
InChIKeyYFHXYSJNQDFLJV-LPDGQVOVSA-N
XLogP3.66
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18844781) is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is C/C(=C1/S/C(=N/c2nc(C)cs2)N(C)C1=O)c1cccc(N)c1.
What is the InChIKey of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The InChIKey is YFHXYSJNQDFLJV-LPDGQVOVSA-N. The full InChI is InChI=1S/C16H16N4OS2/c1-9-8-22-15(18-9)19-16-20(3)14(21)13(23-16)10(2)11-5-4-6-12(17)7-11/h4-8H,17H2,1-3H3/b13-10-,19-16+.
What are the key properties of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 344.47 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).