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

C17H17N5OS2 — CID 18846010

IUPAC(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C(\C)c2cccc(N)c2)S/C1=N/c1nnc(C)s1
InChIInChI=1S/C17H17N5OS2/c1-4-8-22-15(23)14(10(2)12-6-5-7-13(18)9-12)25-17(22)19-16-21-20-11(3)24-16/h4-7,9H,1,8,18H2,2-3H3/b14-10-,19-17+
InChIKeyBFLLZIRAQFDOCZ-MJBRBLHISA-N
MW371.49 g/mol
LogP3.61
Rot. Bonds4

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

(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18846010) has the molecular formula C17H17N5OS2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID18846010
Molecular FormulaC17H17N5OS2
Molecular Weight371.49 g/mol
Exact Mass371.09
IUPAC Name(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C(\C)c2cccc(N)c2)S/C1=N/c1nnc(C)s1
InChIInChI=1S/C17H17N5OS2/c1-4-8-22-15(23)14(10(2)12-6-5-7-13(18)9-12)25-17(22)19-16-21-20-11(3)24-16/h4-7,9H,1,8,18H2,2-3H3/b14-10-,19-17+
InChIKeyBFLLZIRAQFDOCZ-MJBRBLHISA-N
XLogP3.61
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 18846010) is (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C(\C)c2cccc(N)c2)S/C1=N/c1nnc(C)s1.
What is the InChIKey of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is BFLLZIRAQFDOCZ-MJBRBLHISA-N. The full InChI is InChI=1S/C17H17N5OS2/c1-4-8-22-15(23)14(10(2)12-6-5-7-13(18)9-12)25-17(22)19-16-21-20-11(3)24-16/h4-7,9H,1,8,18H2,2-3H3/b14-10-,19-17+.
What are the key properties of (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 371.49 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[1-(3-aminophenyl)ethylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18846010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).