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

C14H13NO4S2 — CID 2907375

IUPAC[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=C2N=C(SC)SC2=O)ccc1OC(C)=O
InChIInChI=1S/C14H13NO4S2/c1-8(16)19-11-5-4-9(7-12(11)18-2)6-10-13(17)21-14(15-10)20-3/h4-7H,1-3H3
InChIKeySXCVLQSELBPBLM-UHFFFAOYSA-N
MW323.40 g/mol
LogP2.95
Rot. Bonds3

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

[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 2907375) has the molecular formula C14H13NO4S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
PubChem CID2907375
Molecular FormulaC14H13NO4S2
Molecular Weight323.40 g/mol
Exact Mass323.03
IUPAC Name[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
SMILESCOc1cc(C=C2N=C(SC)SC2=O)ccc1OC(C)=O
InChIInChI=1S/C14H13NO4S2/c1-8(16)19-11-5-4-9(7-12(11)18-2)6-10-13(17)21-14(15-10)20-3/h4-7H,1-3H3
InChIKeySXCVLQSELBPBLM-UHFFFAOYSA-N
XLogP2.95
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 803661
[2-bromo-4-[(E)-(5-oxo-2-prop-2-enylsulfanyl-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2297026
4-[(4-ethoxy-3-methylphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2934940
[4-bromo-3-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate
CID 2934210
[4-[(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 1328808
(4E)-4-[(4-methoxynaphthalen-1-yl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 885570
[4-[(E)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] acetate
CID 1080171
[2-methoxy-4-[(6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 4090045
[4-[(2,5-dioxoimidazolidin-4-ylidene)methyl]-2-methoxyphenyl] acetate
CID 54271325
2-[4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenoxy]acetate
CID 2278495
(4Z)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2230438
(4E)-4-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one
CID 2234975

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate (CID 2907375) is [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is COc1cc(C=C2N=C(SC)SC2=O)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is SXCVLQSELBPBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S2/c1-8(16)19-11-5-4-9(7-12(11)18-2)6-10-13(17)21-14(15-10)20-3/h4-7H,1-3H3.
What are the key properties of [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate?
[2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 323.40 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 2907375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).