methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate

C12H9ClF2N2O2S — CID 104921633

IUPACmethyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCc2ncc(Cl)s2)c(F)cc1F
InChIInChI=1S/C12H9ClF2N2O2S/c1-19-12(18)6-2-9(8(15)3-7(6)14)16-5-11-17-4-10(13)20-11/h2-4,16H,5H2,1H3
InChIKeyZNJXCRVMKZJPBV-UHFFFAOYSA-N
MW318.73 g/mol
LogP3.47
Rot. Bonds4

About methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate

methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate (PubChem CID 104921633) has the molecular formula C12H9ClF2N2O2S and a molecular weight of 318.73 g/mol. Its IUPAC name is methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate
PubChem CID104921633
Molecular FormulaC12H9ClF2N2O2S
Molecular Weight318.73 g/mol
Exact Mass318.00
IUPAC Namemethyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCc2ncc(Cl)s2)c(F)cc1F
InChIInChI=1S/C12H9ClF2N2O2S/c1-19-12(18)6-2-9(8(15)3-7(6)14)16-5-11-17-4-10(13)20-11/h2-4,16H,5H2,1H3
InChIKeyZNJXCRVMKZJPBV-UHFFFAOYSA-N
XLogP3.47
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.73
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[(5-chloro-1,3-thiazol-2-yl)methylamino]benzoate
CID 107123927
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,4-difluoroaniline
CID 104921572
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
methyl 5-[(2,5-dichlorothiophen-3-yl)sulfonylamino]-2,4-difluorobenzoate
CID 31808270
7-[(5-chloro-1,3-thiazol-2-yl)methylamino]-6-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 104921679
2-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-4-fluoroaniline
CID 104921573
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
methyl 4-chloro-2-[(5-chloro-2-fluorophenyl)methylamino]benzoate
CID 114841641
2-[2-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenyl]-N-methylacetamide
CID 104879443

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate (CID 104921633) is methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NCc2ncc(Cl)s2)c(F)cc1F.
What is the InChIKey of methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate?
The InChIKey is ZNJXCRVMKZJPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2S/c1-19-12(18)6-2-9(8(15)3-7(6)14)16-5-11-17-4-10(13)20-11/h2-4,16H,5H2,1H3.
What are the key properties of methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate?
methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate has a molecular weight of 318.73 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 104921633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).