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

C13H12ClFN2O2S — CID 168581330

IUPACmethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C13H12ClFN2O2S/c1-7-10(15)3-8(12(18)19-2)4-11(7)16-5-9-6-17-13(14)20-9/h3-4,6,16H,5H2,1-2H3
InChIKeySRAJBIGAJKCKLV-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.64
Rot. Bonds4

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

methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate (PubChem CID 168581330) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
PubChem CID168581330
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Namemethyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)c(NCc2cnc(Cl)s2)c1
InChIInChI=1S/C13H12ClFN2O2S/c1-7-10(15)3-8(12(18)19-2)4-11(7)16-5-9-6-17-13(14)20-9/h3-4,6,16H,5H2,1-2H3
InChIKeySRAJBIGAJKCKLV-UHFFFAOYSA-N
XLogP3.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
methyl 5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-methylbenzoate
CID 168580978
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(2-methoxyanilino)benzoate
CID 168581674
5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-fluoro-4-methylaniline
CID 168581114
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-2-methylaniline
CID 168579588
methyl 4-chloro-3-[(2-ethyl-1,3-thiazol-5-yl)methylamino]benzoate
CID 60982784
methyl 3,5-difluoro-4-methylbenzoate
CID 91655032
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
3,4-dichloro-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 168583957
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-N-(2-methoxyethyl)-3-methylbenzamide
CID 168583889
methyl 3-fluoro-4-methyl-5-[(2-phenyl-1,3-thiazole-5-carbonyl)amino]benzoate
CID 99704090
methyl 4-bromo-5-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoate
CID 168579966

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate?
The IUPAC name of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate (CID 168581330) is methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate is COC(=O)c1cc(F)c(C)c(NCc2cnc(Cl)s2)c1.
What is the InChIKey of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate?
The InChIKey is SRAJBIGAJKCKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-7-10(15)3-8(12(18)19-2)4-11(7)16-5-9-6-17-13(14)20-9/h3-4,6,16H,5H2,1-2H3.
What are the key properties of methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate?
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate has a molecular weight of 314.77 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 168581330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).