methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate

C17H16N4O3S — CID 42111275

IUPACmethyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCn1nccc1C(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)cs1
InChIInChI=1S/C17H16N4O3S/c1-3-21-14(8-9-18-21)15(22)20-17-19-13(10-25-17)11-4-6-12(7-5-11)16(23)24-2/h4-10H,3H2,1-2H3,(H,19,20,22)
InChIKeySTUXDUJTZRONPA-UHFFFAOYSA-N
MW356.41 g/mol
LogP3.07
Rot. Bonds5

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

methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 42111275) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate
PubChem CID42111275
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Namemethyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate
SMILESCCn1nccc1C(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)cs1
InChIInChI=1S/C17H16N4O3S/c1-3-21-14(8-9-18-21)15(22)20-17-19-13(10-25-17)11-4-6-12(7-5-11)16(23)24-2/h4-10H,3H2,1-2H3,(H,19,20,22)
InChIKeySTUXDUJTZRONPA-UHFFFAOYSA-N
XLogP3.07
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate (CID 42111275) is methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate is CCn1nccc1C(=O)Nc1nc(-c2ccc(C(=O)OC)cc2)cs1.
What is the InChIKey of methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is STUXDUJTZRONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-3-21-14(8-9-18-21)15(22)20-17-19-13(10-25-17)11-4-6-12(7-5-11)16(23)24-2/h4-10H,3H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate?
methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 356.41 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-ethylpyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 42111275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).