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

C19H14N2O4S — CID 139669889

IUPACmethyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(N(C(=O)c2ccccc2)c2ccccc2)=NC1=O
InChIInChI=1S/C19H14N2O4S/c1-25-16(22)12-15-17(23)20-19(26-15)21(14-10-6-3-7-11-14)18(24)13-8-4-2-5-9-13/h2-12H,1H3
InChIKeyATLSROUWMCXCRA-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.02
Rot. Bonds3

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

methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate (PubChem CID 139669889) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate
PubChem CID139669889
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Namemethyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate
SMILESCOC(=O)C=C1SC(N(C(=O)c2ccccc2)c2ccccc2)=NC1=O
InChIInChI=1S/C19H14N2O4S/c1-25-16(22)12-15-17(23)20-19(26-15)21(14-10-6-3-7-11-14)18(24)13-8-4-2-5-9-13/h2-12H,1H3
InChIKeyATLSROUWMCXCRA-UHFFFAOYSA-N
XLogP3.02
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.02
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-(2-benzyl-4-oxo-1,3-thiazol-5-ylidene)acetate
CID 22301891
(5E)-5-benzylidene-2-(N-methylanilino)-1,3-thiazol-4-one
CID 2249423
methyl (2Z)-2-(4-oxo-1,3-thiazol-5-ylidene)acetate
CID 142246626
methyl (2E)-2-[2-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 22301893
methyl 2-[2-[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-oxo-1,3-thiazol-5-ylidene]acetate
CID 3610538
methyl (Z)-3-[benzoyl(methyl)amino]-3-phenylprop-2-enoate
CID 71127944
methyl (2E)-2-[(2Z)-2-[[4-(N-methylanilino)phenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 172924783
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
3-methoxy-N-(4-methoxyphenyl)-N-phenylbenzamide
CID 23582269
methyl (2Z)-2-(2-imino-4-oxo-3-phenyl-1,3-thiazolidin-5-ylidene)acetate
CID 139237246
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl prop-2-enoate;prop-1-en-2-ylbenzene
CID 18185793

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate?
The IUPAC name of methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate (CID 139669889) is methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate?
The canonical SMILES for methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate is COC(=O)C=C1SC(N(C(=O)c2ccccc2)c2ccccc2)=NC1=O.
What is the InChIKey of methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate?
The InChIKey is ATLSROUWMCXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c1-25-16(22)12-15-17(23)20-19(26-15)21(14-10-6-3-7-11-14)18(24)13-8-4-2-5-9-13/h2-12H,1H3.
What are the key properties of methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate?
methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate has a molecular weight of 366.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(N-benzoylanilino)-4-oxo-1,3-thiazol-5-ylidene]acetate is sourced from PubChem (CID 139669889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).