ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate

C17H15ClN4O5S — CID 1136488

IUPACethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1
InChIInChI=1S/C17H15ClN4O5S/c1-3-26-15(24)9-4-5-11-12(6-9)28-17(19-11)20-13(23)8-27-16(25)14-10(18)7-22(2)21-14/h4-7H,3,8H2,1-2H3,(H,19,20,23)
InChIKeyUAXJBXSTXKIFDQ-UHFFFAOYSA-N
MW422.85 g/mol
LogP2.66
Rot. Bonds6

About ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate

ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 1136488) has the molecular formula C17H15ClN4O5S and a molecular weight of 422.85 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID1136488
Molecular FormulaC17H15ClN4O5S
Molecular Weight422.85 g/mol
Exact Mass422.05
IUPAC Nameethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1
InChIInChI=1S/C17H15ClN4O5S/c1-3-26-15(24)9-4-5-11-12(6-9)28-17(19-11)20-13(23)8-27-16(25)14-10(18)7-22(2)21-14/h4-7H,3,8H2,1-2H3,(H,19,20,23)
InChIKeyUAXJBXSTXKIFDQ-UHFFFAOYSA-N
XLogP2.66
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 1136488) is ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate is CCOC(=O)c1ccc2nc(NC(=O)COC(=O)c3nn(C)cc3Cl)sc2c1.
What is the InChIKey of ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is UAXJBXSTXKIFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O5S/c1-3-26-15(24)9-4-5-11-12(6-9)28-17(19-11)20-13(23)8-27-16(25)14-10(18)7-22(2)21-14/h4-7H,3,8H2,1-2H3,(H,19,20,23).
What are the key properties of ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate?
ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 422.85 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chloro-1-methylpyrazole-3-carbonyl)oxyacetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 1136488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).