methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C17H18ClFN2O3S — CID 5136846

IUPACmethyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N\c2ccc(F)c(Cl)c2)N(CCC(C)C)C1=O
InChIInChI=1S/C17H18ClFN2O3S/c1-10(2)6-7-21-16(23)14(9-15(22)24-3)25-17(21)20-11-4-5-13(19)12(18)8-11/h4-5,8-10H,6-7H2,1-3H3/b14-9?,20-17-
InChIKeyVMCVVLKBGJWHHX-XRRFOWBKSA-N
MW384.86 g/mol
LogP4.14
Rot. Bonds5

About methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 5136846) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
PubChem CID5136846
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC Namemethyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate
SMILESCOC(=O)C=C1S/C(=N\c2ccc(F)c(Cl)c2)N(CCC(C)C)C1=O
InChIInChI=1S/C17H18ClFN2O3S/c1-10(2)6-7-21-16(23)14(9-15(22)24-3)25-17(21)20-11-4-5-13(19)12(18)8-11/h4-5,8-10H,6-7H2,1-3H3/b14-9?,20-17-
InChIKeyVMCVVLKBGJWHHX-XRRFOWBKSA-N
XLogP4.14
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.14
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'}

Analyze methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate with MolForge

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Related Compounds

methyl (2Z)-2-[2-(3-chloro-4-fluorophenyl)imino-3-[(4-methoxyphenyl)methyl]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 6536353
methyl (2E)-2-[2-(3-chloro-4-fluorophenyl)imino-4-oxo-3-(thiophen-2-ylmethyl)-1,3-thiazolidin-5-ylidene]acetate
CID 7318422
methyl (2Z)-2-[2-(3,4-difluorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]acetate
CID 17382451
methyl (2E)-2-[3-[(4-fluorophenyl)methyl]-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]acetate
CID 7323961
4-[[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 7318811
methyl 4-[[(5E)-3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 21231926
methyl 4-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-propan-2-yl-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4002292
ethyl 4-[[3-benzyl-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 4033933
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 126094323
methyl 2-[4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 126097991
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
methyl (2Z)-2-(3-butyl-2-butylimino-4-oxo-1,3-thiazolidin-5-ylidene)acetate
CID 21231925

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The IUPAC name of methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 5136846) is methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate.
What is the SMILES notation for methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The canonical SMILES for methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is COC(=O)C=C1S/C(=N\c2ccc(F)c(Cl)c2)N(CCC(C)C)C1=O.
What is the InChIKey of methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
The InChIKey is VMCVVLKBGJWHHX-XRRFOWBKSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-10(2)6-7-21-16(23)14(9-15(22)24-3)25-17(21)20-11-4-5-13(19)12(18)8-11/h4-5,8-10H,6-7H2,1-3H3/b14-9?,20-17-.
What are the key properties of methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate?
methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 384.86 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chloro-4-fluorophenyl)imino-3-(3-methylbutyl)-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 5136846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).