methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate

C16H19N3O3S — CID 50761493

IUPACmethyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c(C(=O)CC(C)C)s2)c1
InChIInChI=1S/C16H19N3O3S/c1-9(2)7-12(20)13-14(17)19-16(23-13)18-11-6-4-5-10(8-11)15(21)22-3/h4-6,8-9H,7,17H2,1-3H3,(H,18,19)
InChIKeyOEIBVDGJZKUSQO-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.48
Rot. Bonds6

About methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate

methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 50761493) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID50761493
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Namemethyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(N)c(C(=O)CC(C)C)s2)c1
InChIInChI=1S/C16H19N3O3S/c1-9(2)7-12(20)13-14(17)19-16(23-13)18-11-6-4-5-10(8-11)15(21)22-3/h4-6,8-9H,7,17H2,1-3H3,(H,18,19)
InChIKeyOEIBVDGJZKUSQO-UHFFFAOYSA-N
XLogP3.48
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate with MolForge

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Related Compounds

methyl 3-[[4-amino-5-(naphthalene-2-carbonyl)-1,3-thiazol-2-yl]amino]benzoate
CID 20590571
1-[4-amino-2-(4-chloro-2-methylanilino)-1,3-thiazol-5-yl]-3-methylbutan-1-one
CID 46285789
tert-butyl 3-[[4-amino-5-(2,6-difluorobenzoyl)-1,3-thiazol-2-yl]amino]benzoate
CID 21307328
1-[4-amino-2-(3-methylsulfanylanilino)-1,3-thiazol-5-yl]propan-1-one
CID 46285692
1-[4-amino-2-(3-methylanilino)-1,3-thiazol-5-yl]ethanone
CID 46285576
[4-amino-2-(3-chloroanilino)-1,3-thiazol-5-yl]-phenylmethanone
CID 50761385
methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
CID 82133986
methyl 3-[[5-(2-methylpropylamino)-1,2,4-triazin-3-yl]amino]benzoate
CID 112940408
methyl 3-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321744
methyl 2-(3-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916420
[4-amino-2-(4-bromoanilino)-1,3-thiazol-5-yl]-(3-bromophenyl)methanone
CID 46285835
[4-amino-2-(3-methoxyanilino)-1,3-thiazol-5-yl]-(2-fluorophenyl)methanone
CID 50761488

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate (CID 50761493) is methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(N)c(C(=O)CC(C)C)s2)c1.
What is the InChIKey of methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is OEIBVDGJZKUSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9(2)7-12(20)13-14(17)19-16(23-13)18-11-6-4-5-10(8-11)15(21)22-3/h4-6,8-9H,7,17H2,1-3H3,(H,18,19).
What are the key properties of methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate?
methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 333.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-amino-5-(3-methylbutanoyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 50761493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).