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

C13H11NO3S2 — CID 885625

IUPACmethyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1
InChIInChI=1S/C13H11NO3S2/c1-17-11(15)9-5-3-8(4-6-9)7-10-12(16)19-13(14-10)18-2/h3-7H,1-2H3/b10-7-
InChIKeyISBSTOOREWIMFJ-YFHOEESVSA-N
MW293.37 g/mol
LogP2.81
Rot. Bonds2

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

methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate (PubChem CID 885625) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate
PubChem CID885625
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Namemethyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1
InChIInChI=1S/C13H11NO3S2/c1-17-11(15)9-5-3-8(4-6-9)7-10-12(16)19-13(14-10)18-2/h3-7H,1-2H3/b10-7-
InChIKeyISBSTOOREWIMFJ-YFHOEESVSA-N
XLogP2.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Methyl 4-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoate
CID 591202
4-{[2-(benzylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 2191547
4-[(Z)-(2-ethylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1768567
4-{[2-(allylthio)-5-oxo-1,3-thiazol-4(5H)-ylidene]methyl}benzoic acid
CID 2296538
methyl 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]benzoate
CID 1379683
4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoic acid
CID 1735120
Methyl 4-[(cyanosulfanyl)methyl]benzoate
CID 1991639
Methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 11379474
methyl 4-[(Z)-(2-methyl-5-oxo-oxazol-4-ylidene)methyl]benzoate
CID 5466798
4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate
CID 1735119
Methyl 4-methylsulfanylcarbothioylbenzoate
CID 320210
4-[(E)-(4-oxo-2-sulfido-1,3-thiazol-5-ylidene)methyl]benzoate
CID 28357183

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate (CID 885625) is methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\N=C(SC)SC2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate?
The InChIKey is ISBSTOOREWIMFJ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-17-11(15)9-5-3-8(4-6-9)7-10-12(16)19-13(14-10)18-2/h3-7H,1-2H3/b10-7-.
What are the key properties of methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate?
methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate has a molecular weight of 293.37 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-(2-methylsulfanyl-5-oxo-1,3-thiazol-4-ylidene)methyl]benzoate is sourced from PubChem (CID 885625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).