4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile

C18H16N4O3S2 — CID 171987733

IUPAC4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile
SMILES[H]/N=C1\S/C(=C\c2ccc(OCCCC#N)c(OC)c2)C(=O)N1c1nccs1
InChIInChI=1S/C18H16N4O3S2/c1-24-14-10-12(4-5-13(14)25-8-3-2-6-19)11-15-16(23)22(17(20)27-15)18-21-7-9-26-18/h4-5,7,9-11,20H,2-3,8H2,1H3/b15-11-,20-17-
InChIKeyXGUYRKITCHLQSS-OUMDGJNGSA-N
MW400.49 g/mol
LogP3.89
Rot. Bonds7

About 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile

4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile (PubChem CID 171987733) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile
PubChem CID171987733
Molecular FormulaC18H16N4O3S2
Molecular Weight400.49 g/mol
Exact Mass400.07
IUPAC Name4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile
SMILES[H]/N=C1\S/C(=C\c2ccc(OCCCC#N)c(OC)c2)C(=O)N1c1nccs1
InChIInChI=1S/C18H16N4O3S2/c1-24-14-10-12(4-5-13(14)25-8-3-2-6-19)11-15-16(23)22(17(20)27-15)18-21-7-9-26-18/h4-5,7,9-11,20H,2-3,8H2,1H3/b15-11-,20-17-
InChIKeyXGUYRKITCHLQSS-OUMDGJNGSA-N
XLogP3.89
TPSA99.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-bromophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 3446625
5-[(4-fluorophenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 3446623
(5E)-5-[(4-hydroxyphenyl)methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 92948054
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-imino-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-4-one
CID 2065544
2-[(5E)-5-[[4-(3-cyanopropoxy)-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 17027063
(5Z)-3-(3,4-dichlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633611
2-[4-[[5-imino-3-oxo-4-(1,3-thiazol-2-yl)thiolan-2-ylidene]methyl]-2-methoxyphenoxy]acetonitrile
CID 4997159
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-2-imino-3-[2-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
CID 16633561
5-[(3,4-dimethoxyphenyl)methylidene]-2-methyl-3-(1,3-thiazol-2-yl)imidazol-4-one
CID 4893412
2-[4-[[3-(1,3-benzodioxol-5-yl)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 3802012
(5Z)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-imino-3-(4-methylphenyl)-1,3-thiazolidin-4-one
CID 16633172
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(2-ethylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836892

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile (CID 171987733) is 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile is [H]/N=C1\S/C(=C\c2ccc(OCCCC#N)c(OC)c2)C(=O)N1c1nccs1.
What is the InChIKey of 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile?
The InChIKey is XGUYRKITCHLQSS-OUMDGJNGSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-24-14-10-12(4-5-13(14)25-8-3-2-6-19)11-15-16(23)22(17(20)27-15)18-21-7-9-26-18/h4-5,7,9-11,20H,2-3,8H2,1H3/b15-11-,20-17-.
What are the key properties of 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile?
4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile has a molecular weight of 400.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(Z)-[2-imino-4-oxo-3-(1,3-thiazol-2-yl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 171987733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).