2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

C17H17N3O3S2 — CID 4529058

IUPAC2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\SC(=Cc2ccc(OC)c(OC)c2)C(=O)C1c1nnc(CC)s1
InChIInChI=1S/C17H17N3O3S2/c1-4-13-19-20-17(25-13)14-15(21)12(24-16(14)18)8-9-5-6-10(22-2)11(7-9)23-3/h5-8,14,18H,4H2,1-3H3/b12-8?,18-16-
InChIKeyVCLDJYJBFCTQBI-PACZVVEESA-N
MW375.48 g/mol
LogP3.54
Rot. Bonds5

About 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one

2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (PubChem CID 4529058) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
PubChem CID4529058
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC Name2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
SMILES[H]/N=C1\SC(=Cc2ccc(OC)c(OC)c2)C(=O)C1c1nnc(CC)s1
InChIInChI=1S/C17H17N3O3S2/c1-4-13-19-20-17(25-13)14-15(21)12(24-16(14)18)8-9-5-6-10(22-2)11(7-9)23-3/h5-8,14,18H,4H2,1-3H3/b12-8?,18-16-
InChIKeyVCLDJYJBFCTQBI-PACZVVEESA-N
XLogP3.54
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(2Z,4R)-2-[[4-[(2,5-dimethoxyphenyl)methoxy]-3-methoxyphenyl]methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126343478
2-[2-ethoxy-4-[(Z)-[(4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124553520
(2Z,4R)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(3-hydroxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124549420
(2Z,4S)-2-benzylidene-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 124576371
2-[4-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetamide
CID 124576450
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-5-iminothiolan-3-one
CID 124576999
(2Z,4S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126340074
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-5-iminothiolan-3-one
CID 126340727
2-[4-[(Z)-[(4R)-5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetamide
CID 124576623
(2Z,4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]thiolan-3-one
CID 124577759
(2Z,4R)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one
CID 126341830
2-[3-[(Z)-[(4S)-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-imino-3-oxothiolan-2-ylidene]methyl]phenoxy]acetic acid
CID 124576426

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one (CID 4529058) is 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is [H]/N=C1\SC(=Cc2ccc(OC)c(OC)c2)C(=O)C1c1nnc(CC)s1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
The InChIKey is VCLDJYJBFCTQBI-PACZVVEESA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-4-13-19-20-17(25-13)14-15(21)12(24-16(14)18)8-9-5-6-10(22-2)11(7-9)23-3/h5-8,14,18H,4H2,1-3H3/b12-8?,18-16-.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one?
2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one has a molecular weight of 375.48 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylidene]-4-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-iminothiolan-3-one is sourced from PubChem (CID 4529058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).