tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate

C21H19F2N3O3S — CID 21307328

IUPACtert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)c1
InChIInChI=1S/C21H19F2N3O3S/c1-21(2,3)29-19(28)11-6-4-7-12(10-11)25-20-26-18(24)17(30-20)16(27)15-13(22)8-5-9-14(15)23/h4-10H,24H2,1-3H3,(H,25,26)
InChIKeyUZCLRRXXNAXVJO-UHFFFAOYSA-N
MW431.46 g/mol
LogP4.93
Rot. Bonds5

About tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate

tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 21307328) has the molecular formula C21H19F2N3O3S and a molecular weight of 431.46 g/mol. Its IUPAC name is tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID21307328
Molecular FormulaC21H19F2N3O3S
Molecular Weight431.46 g/mol
Exact Mass431.11
IUPAC Nametert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)c1
InChIInChI=1S/C21H19F2N3O3S/c1-21(2,3)29-19(28)11-6-4-7-12(10-11)25-20-26-18(24)17(30-20)16(27)15-13(22)8-5-9-14(15)23/h4-10H,24H2,1-3H3,(H,25,26)
InChIKeyUZCLRRXXNAXVJO-UHFFFAOYSA-N
XLogP4.93
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-methylanilino]acetate
CID 20590577
methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
CID 20590571
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 21307285
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzenesulfonamide
CID 10001591
[4-amino-2-(3-methoxyanilino)-1,3-thiazol-5-yl]-(2-fluorophenyl)methanone
CID 50761488
acetic acid;4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[2-methyl-2-(methylamino)propyl]benzamide
CID 22731076
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 10226308
methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 50761493
[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]-(2,4,6-trimethylphenyl)methanone
CID 46285896
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-benzyl-N-methylbenzamide
CID 10116565
[4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 10183809
4-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]-N-[(2S)-1-(dimethylamino)propan-2-yl]benzamide
CID 59120828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate (CID 21307328) is tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate is CC(C)(C)OC(=O)c1cccc(Nc2nc(N)c(C(=O)c3c(F)cccc3F)s2)c1.
What is the InChIKey of tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is UZCLRRXXNAXVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3S/c1-21(2,3)29-19(28)11-6-4-7-12(10-11)25-20-26-18(24)17(30-20)16(27)15-13(22)8-5-9-14(15)23/h4-10H,24H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate?
tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 431.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 21307328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).