ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate

C17H16ClN3O2S — CID 144559767

IUPACethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
SMILESC=Cc1nc2c(Cn3nc(C(=O)OCC)cc3C)cc(Cl)cc2s1
InChIInChI=1S/C17H16ClN3O2S/c1-4-15-19-16-11(7-12(18)8-14(16)24-15)9-21-10(3)6-13(20-21)17(22)23-5-2/h4,6-8H,1,5,9H2,2-3H3
InChIKeyFMIJVRLEMXESSL-UHFFFAOYSA-N
MW361.85 g/mol
LogP4.32
Rot. Bonds5

About ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 144559767) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
PubChem CID144559767
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Nameethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
SMILESC=Cc1nc2c(Cn3nc(C(=O)OCC)cc3C)cc(Cl)cc2s1
InChIInChI=1S/C17H16ClN3O2S/c1-4-15-19-16-11(7-12(18)8-14(16)24-15)9-21-10(3)6-13(20-21)17(22)23-5-2/h4,6-8H,1,5,9H2,2-3H3
InChIKeyFMIJVRLEMXESSL-UHFFFAOYSA-N
XLogP4.32
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate (CID 144559767) is ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate is C=Cc1nc2c(Cn3nc(C(=O)OCC)cc3C)cc(Cl)cc2s1.
What is the InChIKey of ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is FMIJVRLEMXESSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-4-15-19-16-11(7-12(18)8-14(16)24-15)9-21-10(3)6-13(20-21)17(22)23-5-2/h4,6-8H,1,5,9H2,2-3H3.
What are the key properties of ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 361.85 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 144559767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).