methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate

C19H15FN2O3S — CID 7323961

IUPACmethyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H15FN2O3S/c1-25-17(23)11-16-18(24)22(12-13-7-9-14(20)10-8-13)19(26-16)21-15-5-3-2-4-6-15/h2-11H,12H2,1H3/b16-11+,21-19-
InChIKeyUQSSECDPERKUOS-BRQLWOPXSA-N
MW370.41 g/mol
LogP3.65
Rot. Bonds4

About methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 7323961) has the molecular formula C19H15FN2O3S and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
PubChem CID7323961
Molecular FormulaC19H15FN2O3S
Molecular Weight370.41 g/mol
Exact Mass370.08
IUPAC Namemethyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C19H15FN2O3S/c1-25-17(23)11-16-18(24)22(12-13-7-9-14(20)10-8-13)19(26-16)21-15-5-3-2-4-6-15/h2-11H,12H2,1H3/b16-11+,21-19-
InChIKeyUQSSECDPERKUOS-BRQLWOPXSA-N
XLogP3.65
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451
methyl 2-(3-benzyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 3441467
methyl (2E)-2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 1497378
methyl 2-[3-benzyl-4-oxo-2-[[5-(phenylcarbamoyl)-1H-imidazol-4-yl]imino]-1,3-thiazolidin-5-ylidene]acetate
CID 4112134
methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
CID 7318422
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
methyl (2Z)-2-[2-benzylimino-3-[3-[(5Z)-2-benzylimino-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-3-yl]propyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 139234613
ethyl 2-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]acetate
CID 3614997

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate (CID 7323961) is methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate is COC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is UQSSECDPERKUOS-BRQLWOPXSA-N. The full InChI is InChI=1S/C19H15FN2O3S/c1-25-17(23)11-16-18(24)22(12-13-7-9-14(20)10-8-13)19(26-16)21-15-5-3-2-4-6-15/h2-11H,12H2,1H3/b16-11+,21-19-.
What are the key properties of methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate?
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 370.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 7323961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).