tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate

C20H23N3O2S2 — CID 161093619

IUPACtert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate
SMILESCCc1nc(Sc2cc(C(=O)OC(C)(C)C)cc(-c3cnn(C)c3)c2)cs1
InChIInChI=1S/C20H23N3O2S2/c1-6-17-22-18(12-26-17)27-16-8-13(15-10-21-23(5)11-15)7-14(9-16)19(24)25-20(2,3)4/h7-12H,6H2,1-5H3
InChIKeyWAUMUZMPBMQJPA-UHFFFAOYSA-N
MW401.56 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate

tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate (PubChem CID 161093619) has the molecular formula C20H23N3O2S2 and a molecular weight of 401.56 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate
PubChem CID161093619
Molecular FormulaC20H23N3O2S2
Molecular Weight401.56 g/mol
Exact Mass401.12
IUPAC Nametert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate
SMILESCCc1nc(Sc2cc(C(=O)OC(C)(C)C)cc(-c3cnn(C)c3)c2)cs1
InChIInChI=1S/C20H23N3O2S2/c1-6-17-22-18(12-26-17)27-16-8-13(15-10-21-23(5)11-15)7-14(9-16)19(24)25-20(2,3)4/h7-12H,6H2,1-5H3
InChIKeyWAUMUZMPBMQJPA-UHFFFAOYSA-N
XLogP5.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate?
The IUPAC name of tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate (CID 161093619) is tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate.
What is the SMILES notation for tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate?
The canonical SMILES for tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate is CCc1nc(Sc2cc(C(=O)OC(C)(C)C)cc(-c3cnn(C)c3)c2)cs1.
What is the InChIKey of tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate?
The InChIKey is WAUMUZMPBMQJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S2/c1-6-17-22-18(12-26-17)27-16-8-13(15-10-21-23(5)11-15)7-14(9-16)19(24)25-20(2,3)4/h7-12H,6H2,1-5H3.
What are the key properties of tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate?
tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate has a molecular weight of 401.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethyl-1,3-thiazol-4-yl)sulfanyl]-5-(1-methylpyrazol-4-yl)benzoate is sourced from PubChem (CID 161093619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).