2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate

C13H10NO4S2- — CID 2278495

IUPAC2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
SMILESCSC1=N/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)S1
InChIInChI=1S/C13H11NO4S2/c1-19-13-14-10(12(17)20-13)6-8-2-4-9(5-3-8)18-7-11(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1/b10-6-
InChIKeyHXPJYROAKPSDQS-POHAHGRESA-M
MW308.36 g/mol
LogP1.15
Rot. Bonds4

About 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate

2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate (PubChem CID 2278495) has the molecular formula C13H10NO4S2- and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
PubChem CID2278495
Molecular FormulaC13H10NO4S2-
Molecular Weight308.36 g/mol
Exact Mass308.01
IUPAC Name2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
SMILESCSC1=N/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)S1
InChIInChI=1S/C13H11NO4S2/c1-19-13-14-10(12(17)20-13)6-8-2-4-9(5-3-8)18-7-11(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1/b10-6-
InChIKeyHXPJYROAKPSDQS-POHAHGRESA-M
XLogP1.15
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4E)-2-ethylsulfanyl-4-[(4-methoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 5296362
[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2907375
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-propylsulfanyl-1,3-thiazol-5-one
CID 2181241
2-[[4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1,3-thiazol-2-yl]sulfanyl]acetic acid
CID 139610909
(4Z)-4-[(4-cyclopentyloxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 6116202
(5Z)-5-[[4-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 68896273
lithium 2-(4-methylphenoxy)acetate
CID 19205665
2-[4-[(E)-[3-[2-(2-methylpropoxy)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 7344939
4-[(4E)-4-[[4-(carboxylatomethoxy)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7428603
2-methylsulfanyl-4-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-5-one
CID 2907392
(4Z)-4-[(5-bromo-2-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230609
ethyl 2-[4-[(E)-(2-methyl-5-oxo-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 6380447

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate?
The IUPAC name of 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate (CID 2278495) is 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate is CSC1=N/C(=C\c2ccc(OCC(=O)[O-])cc2)C(=O)S1.
What is the InChIKey of 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate?
The InChIKey is HXPJYROAKPSDQS-POHAHGRESA-M. The full InChI is InChI=1S/C13H11NO4S2/c1-19-13-14-10(12(17)20-13)6-8-2-4-9(5-3-8)18-7-11(15)16/h2-6H,7H2,1H3,(H,15,16)/p-1/b10-6-.
What are the key properties of 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate?
2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate has a molecular weight of 308.36 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 2278495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).