methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate

C12H12F2N2O3S — CID 43712858

IUPACmethyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CSCN2)c(F)cc1F
InChIInChI=1S/C12H12F2N2O3S/c1-19-12(18)6-2-9(8(14)3-7(6)13)16-11(17)10-4-20-5-15-10/h2-3,10,15H,4-5H2,1H3,(H,16,17)
InChIKeyQFKWPZQBNKFKOY-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.35
Rot. Bonds3

About methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate

methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate (PubChem CID 43712858) has the molecular formula C12H12F2N2O3S and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
PubChem CID43712858
Molecular FormulaC12H12F2N2O3S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Namemethyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate
SMILESCOC(=O)c1cc(NC(=O)C2CSCN2)c(F)cc1F
InChIInChI=1S/C12H12F2N2O3S/c1-19-12(18)6-2-9(8(14)3-7(6)13)16-11(17)10-4-20-5-15-10/h2-3,10,15H,4-5H2,1H3,(H,16,17)
InChIKeyQFKWPZQBNKFKOY-UHFFFAOYSA-N
XLogP1.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4,5-trifluorophenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119281208
N-(2,5-difluoro-4-methylphenyl)-1,3-thiazolidine-4-carboxamide
CID 103585937
N-(2,4-difluorophenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119262947
methyl 2,4-difluoro-5-[(3-methylpyrrolidine-2-carbonyl)amino]benzoate
CID 102778214
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
N-(2-fluoro-5-methylsulfonylphenyl)-1,3-thiazolidine-4-carboxamide
CID 43708243
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-7-yl)-1,3-thiazolidine-4-carboxamide
CID 43709593
N-(3-fluoro-2-methylphenyl)-1,3-thiazolidine-4-carboxamide;hydrochloride
CID 119281804
methyl 4-chloro-2-(thiomorpholine-3-carbonylamino)benzoate
CID 82906504
methyl 2,4-difluoro-5-[(2-nitrocyclopropanecarbonyl)amino]benzoate
CID 71940867
N-(2,4-dibromo-5-methoxyphenyl)-1,3-thiazolidine-4-carboxamide
CID 103413589

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate?
The IUPAC name of methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate (CID 43712858) is methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate.
What is the SMILES notation for methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate?
The canonical SMILES for methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate is COC(=O)c1cc(NC(=O)C2CSCN2)c(F)cc1F.
What is the InChIKey of methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate?
The InChIKey is QFKWPZQBNKFKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3S/c1-19-12(18)6-2-9(8(14)3-7(6)13)16-11(17)10-4-20-5-15-10/h2-3,10,15H,4-5H2,1H3,(H,16,17).
What are the key properties of methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate?
methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate has a molecular weight of 302.30 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-difluoro-5-(1,3-thiazolidine-4-carbonylamino)benzoate is sourced from PubChem (CID 43712858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).