(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

C14H15N5OS2 — CID 18845863

IUPAC(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1nnc(C)s1
InChIInChI=1S/C14H15N5OS2/c1-4-19-12(20)11(8-10-6-5-7-18(10)3)22-14(19)15-13-17-16-9(2)21-13/h5-8H,4H2,1-3H3/b11-8+,15-14+
InChIKeyMRHTVNCPJUISCB-IIXCLMFLSA-N
MW333.44 g/mol
LogP2.81
Rot. Bonds3

About (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one

(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (PubChem CID 18845863) has the molecular formula C14H15N5OS2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
PubChem CID18845863
Molecular FormulaC14H15N5OS2
Molecular Weight333.44 g/mol
Exact Mass333.07
IUPAC Name(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1nnc(C)s1
InChIInChI=1S/C14H15N5OS2/c1-4-19-12(20)11(8-10-6-5-7-18(10)3)22-14(19)15-13-17-16-9(2)21-13/h5-8H,4H2,1-3H3/b11-8+,15-14+
InChIKeyMRHTVNCPJUISCB-IIXCLMFLSA-N
XLogP2.81
TPSA63.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2E,5Z)-3-ethyl-5-[(2-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845814
(2E,5Z)-3-ethyl-5-[(1-methylindol-3-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845856
(5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-pyridin-3-ylimino-1,3-thiazolidin-4-one
CID 18842279
2-[3-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 43862526
(5Z)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazolidin-4-one
CID 126105180
2-[4-[(E)-[(2E)-3-ethyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
CID 43862146
(2E,5Z)-3-ethyl-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845854
(2E,5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-5-(1H-pyrrol-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845963
(2E,5Z)-5-[(1-methylindol-3-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18845958
(5Z)-3-(3-methoxypropyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126104298
(5E)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(naphthalen-1-ylmethylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 7559806
(2E,5Z)-3-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 18845799

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one (CID 18845863) is (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2cccn2C)S/C1=N/c1nnc(C)s1.
What is the InChIKey of (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
The InChIKey is MRHTVNCPJUISCB-IIXCLMFLSA-N. The full InChI is InChI=1S/C14H15N5OS2/c1-4-19-12(20)11(8-10-6-5-7-18(10)3)22-14(19)15-13-17-16-9(2)21-13/h5-8H,4H2,1-3H3/b11-8+,15-14+.
What are the key properties of (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one?
(2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one has a molecular weight of 333.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-3-ethyl-5-[(1-methylpyrrol-2-yl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18845863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).