methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate

C16H17FN2O3S — CID 75414818

IUPACmethyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2sc(C(C)C)nc2C)ccc1F
InChIInChI=1S/C16H17FN2O3S/c1-8(2)15-18-9(3)13(23-15)14(20)19-10-5-6-12(17)11(7-10)16(21)22-4/h5-8H,1-4H3,(H,19,20)
InChIKeyVZNLAKAAAQDZOR-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.75
Rot. Bonds4

About methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate

methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate (PubChem CID 75414818) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate
PubChem CID75414818
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(NC(=O)c2sc(C(C)C)nc2C)ccc1F
InChIInChI=1S/C16H17FN2O3S/c1-8(2)15-18-9(3)13(23-15)14(20)19-10-5-6-12(17)11(7-10)16(21)22-4/h5-8H,1-4H3,(H,19,20)
InChIKeyVZNLAKAAAQDZOR-UHFFFAOYSA-N
XLogP3.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dichlorophenyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 46450785
methyl 2-fluoro-5-[(6-methylpyridine-2-carbonyl)amino]benzoate
CID 32709892
methyl 2-fluoro-5-[(2-propan-2-yloxyacetyl)amino]benzoate
CID 112686654
methyl 5-[(6-chloropyridine-2-carbonyl)amino]-2-fluorobenzoate
CID 62235265
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474
N-(6-methoxypyrimidin-4-yl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 156586208
methyl 2-fluoro-5-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 30469108
methyl 5-[(2-chloro-2-fluoroacetyl)amino]-2-fluorobenzoate
CID 166427679
methyl 5-[(2-chloroacetyl)amino]-2-fluorobenzoate
CID 43346810
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55684553
N-[4-(benzimidazol-1-yl)phenyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55686528
methyl 2-fluoro-5-[(2-oxo-1H-pyridine-4-carbonyl)amino]benzoate
CID 103763630

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate (CID 75414818) is methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate is COC(=O)c1cc(NC(=O)c2sc(C(C)C)nc2C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate?
The InChIKey is VZNLAKAAAQDZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-8(2)15-18-9(3)13(23-15)14(20)19-10-5-6-12(17)11(7-10)16(21)22-4/h5-8H,1-4H3,(H,19,20).
What are the key properties of methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate?
methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate has a molecular weight of 336.39 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(4-methyl-2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 75414818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).