methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate

C14H13NO4S — CID 22301893

IUPACmethyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(Cc2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C14H13NO4S/c1-18-10-5-3-9(4-6-10)7-12-15-14(17)11(20-12)8-13(16)19-2/h3-6,8H,7H2,1-2H3/b11-8+
InChIKeyXWVBRTIURLVRFL-DHZHZOJOSA-N
MW291.33 g/mol
LogP1.97
Rot. Bonds4

About methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate

methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate (PubChem CID 22301893) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
PubChem CID22301893
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Namemethyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
SMILESCOC(=O)/C=C1/SC(Cc2ccc(OC)cc2)=NC1=O
InChIInChI=1S/C14H13NO4S/c1-18-10-5-3-9(4-6-10)7-12-15-14(17)11(20-12)8-13(16)19-2/h3-6,8H,7H2,1-2H3/b11-8+
InChIKeyXWVBRTIURLVRFL-DHZHZOJOSA-N
XLogP1.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-[3-(4-methoxyphenyl)-4-oxo-2-prop-2-enylimino-1,3-thiazolidin-5-ylidene]acetate
CID 2719217
N-[(5Z)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 2255687
methyl 2-[4-(4-methoxyphenyl)-3-oxo-5-piperidin-1-ylthiophen-2-ylidene]acetate
CID 1492612
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907663
(4-methoxyphenyl)methanol
CID 7738
1-N',4-N'-bis[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzene-1,4-dicarbohydrazide
CID 10371796
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
methyl 3-[(4-methoxyphenyl)methyl-methylamino]prop-2-enoate
CID 79896498
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
(E)-N-[(4-methoxyphenyl)methyl]-2-methylbut-2-enamide
CID 134086963
(2S)-2-hydroxy-N-[(4-methoxyphenyl)methyl]propanamide
CID 175748311
ethyl 2-[2-[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 171851768

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate (CID 22301893) is methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate is COC(=O)/C=C1/SC(Cc2ccc(OC)cc2)=NC1=O.
What is the InChIKey of methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
The InChIKey is XWVBRTIURLVRFL-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H13NO4S/c1-18-10-5-3-9(4-6-10)7-12-15-14(17)11(20-12)8-13(16)19-2/h3-6,8H,7H2,1-2H3/b11-8+.
What are the key properties of methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate?
methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate has a molecular weight of 291.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate is sourced from PubChem (CID 22301893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).