tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate

C16H19N3O3S — CID 118278747

IUPACtert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate
SMILESCc1nsc(N)c1C(=O)Nc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H19N3O3S/c1-9-12(13(17)23-19-9)14(20)18-11-7-5-6-10(8-11)15(21)22-16(2,3)4/h5-8H,17H2,1-4H3,(H,18,20)
InChIKeyQYNVFXNTMCXAQQ-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate

tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate (PubChem CID 118278747) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate
PubChem CID118278747
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Nametert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate
SMILESCc1nsc(N)c1C(=O)Nc1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H19N3O3S/c1-9-12(13(17)23-19-9)14(20)18-11-7-5-6-10(8-11)15(21)22-16(2,3)4/h5-8H,17H2,1-4H3,(H,18,20)
InChIKeyQYNVFXNTMCXAQQ-UHFFFAOYSA-N
XLogP3.24
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[5-[(4-cyano-2-pyridinyl)amino]-3-methyl-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278927
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509
tert-butyl 3-(ethylamino)benzoate
CID 18375541
tert-butyl 3-(1,2,2-tricyanoethenylamino)benzoate
CID 168606601
ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
CID 137451606
methyl 3-[[3-methyl-5-(quinoxalin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278653
tert-butyl 4-[[3-methyl-5-(pyrazin-2-ylamino)-1,2-thiazole-4-carbonyl]amino]benzoate
CID 118278759
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
ethyl 3-[(4-tert-butylbenzoyl)amino]benzoate
CID 883989
3-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 43583203
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl (3R)-3-[[5-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]-2-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 118284834

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate?
The IUPAC name of tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate (CID 118278747) is tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate.
What is the SMILES notation for tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate?
The canonical SMILES for tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate is Cc1nsc(N)c1C(=O)Nc1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate?
The InChIKey is QYNVFXNTMCXAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-9-12(13(17)23-19-9)14(20)18-11-7-5-6-10(8-11)15(21)22-16(2,3)4/h5-8H,17H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate?
tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate has a molecular weight of 333.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-amino-3-methyl-1,2-thiazole-4-carbonyl)amino]benzoate is sourced from PubChem (CID 118278747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).