tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate

C14H17N3O2S — CID 14171371

IUPACtert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c(N)nsc1Nc1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-13(18)10-11(15)17-20-12(10)16-9-7-5-4-6-8-9/h4-8,16H,1-3H3,(H2,15,17)
InChIKeyRPQXNXABKURCSC-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate

tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate (PubChem CID 14171371) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate
PubChem CID14171371
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Nametert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1c(N)nsc1Nc1ccccc1
InChIInChI=1S/C14H17N3O2S/c1-14(2,3)19-13(18)10-11(15)17-20-12(10)16-9-7-5-4-6-8-9/h4-8,16H,1-3H3,(H2,15,17)
InChIKeyRPQXNXABKURCSC-UHFFFAOYSA-N
XLogP3.42
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate (CID 14171371) is tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate is CC(C)(C)OC(=O)c1c(N)nsc1Nc1ccccc1.
What is the InChIKey of tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate?
The InChIKey is RPQXNXABKURCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(2,3)19-13(18)10-11(15)17-20-12(10)16-9-7-5-4-6-8-9/h4-8,16H,1-3H3,(H2,15,17).
What are the key properties of tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate?
tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate has a molecular weight of 291.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-5-anilino-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 14171371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).