methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate

C14H13NO4S — CID 135083276

IUPACmethyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate
SMILESCOC(=O)/C=C1/NC(c2ccccc2)=C(C(=O)OC)S1
InChIInChI=1S/C14H13NO4S/c1-18-11(16)8-10-15-12(9-6-4-3-5-7-9)13(20-10)14(17)19-2/h3-8,15H,1-2H3/b10-8-
InChIKeyMXHWFQZQGVLEQO-NTMALXAHSA-N
MW291.33 g/mol
LogP1.88
Rot. Bonds3

About methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate

methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate (PubChem CID 135083276) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate
PubChem CID135083276
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate
SMILESCOC(=O)/C=C1/NC(c2ccccc2)=C(C(=O)OC)S1
InChIInChI=1S/C14H13NO4S/c1-18-11(16)8-10-15-12(9-6-4-3-5-7-9)13(20-10)14(17)19-2/h3-8,15H,1-2H3/b10-8-
InChIKeyMXHWFQZQGVLEQO-NTMALXAHSA-N
XLogP1.88
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 15417467
dimethyl 4-methyl-2-phenyl-4H-1,3-thiazine-5,6-dicarboxylate
CID 15891844
methyl 2-[(2E)-2-(benzylidenehydrazinylidene)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 135850050
methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate
CID 11347111
methyl 2,2,3,3-tetramethyl-6-phenyl-7a-[(E)-2-phenylethenyl]-1H-imidazo[1,2-b][1,2]oxazole-7-carboxylate
CID 102176994
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
CID 101066852
methyl 2-(4-oxo-1,3-thiazolidin-2-ylidene)acetate
CID 599229
dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate
CID 10834664
2-O-ethyl 3-O,4-O-dimethyl 5-phenyl-2,3-dihydro-1H-pyrrole-2,3,4-tricarboxylate
CID 11845724

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate (CID 135083276) is methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate is COC(=O)/C=C1/NC(c2ccccc2)=C(C(=O)OC)S1.
What is the InChIKey of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate?
The InChIKey is MXHWFQZQGVLEQO-NTMALXAHSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-11(16)8-10-15-12(9-6-4-3-5-7-9)13(20-10)14(17)19-2/h3-8,15H,1-2H3/b10-8-.
What are the key properties of methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate?
methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-(2-methoxy-2-oxoethylidene)-4-phenyl-3H-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 135083276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).