methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C17H16N2O5S — CID 3550924

IUPACmethyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H16N2O5S/c1-22-9-7-19-12-6-5-11(16(21)23-2)10-14(12)25-17(19)18-15(20)13-4-3-8-24-13/h3-6,8,10H,7,9H2,1-2H3/b18-17-
InChIKeyWKDMJAXUVDRPNZ-ZCXUNETKSA-N
MW360.39 g/mol
LogP2.47
Rot. Bonds5

About methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3550924) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3550924
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H16N2O5S/c1-22-9-7-19-12-6-5-11(16(21)23-2)10-14(12)25-17(19)18-15(20)13-4-3-8-24-13/h3-6,8,10H,7,9H2,1-2H3/b18-17-
InChIKeyWKDMJAXUVDRPNZ-ZCXUNETKSA-N
XLogP2.47
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3550924) is methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is WKDMJAXUVDRPNZ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-22-9-7-19-12-6-5-11(16(21)23-2)10-14(12)25-17(19)18-15(20)13-4-3-8-24-13/h3-6,8,10H,7,9H2,1-2H3/b18-17-.
What are the key properties of methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-carbonylimino)-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3550924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).