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

C17H14N2O4S — CID 3309127

IUPACmethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H14N2O4S/c1-3-8-19-12-7-6-11(16(21)22-2)10-14(12)24-17(19)18-15(20)13-5-4-9-23-13/h3-7,9-10H,1,8H2,2H3/b18-17-
InChIKeyKLLWPVIDHMACGB-ZCXUNETKSA-N
MW342.38 g/mol
LogP3.01
Rot. Bonds4

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

methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3309127) has the molecular formula C17H14N2O4S and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
PubChem CID3309127
Molecular FormulaC17H14N2O4S
Molecular Weight342.38 g/mol
Exact Mass342.07
IUPAC Namemethyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
SMILESC=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C17H14N2O4S/c1-3-8-19-12-7-6-11(16(21)22-2)10-14(12)24-17(19)18-15(20)13-5-4-9-23-13/h3-7,9-10H,1,8H2,2H3/b18-17-
InChIKeyKLLWPVIDHMACGB-ZCXUNETKSA-N
XLogP3.01
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate (CID 3309127) is methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is C=CCn1/c(=N/C(=O)c2ccco2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is KLLWPVIDHMACGB-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H14N2O4S/c1-3-8-19-12-7-6-11(16(21)22-2)10-14(12)24-17(19)18-15(20)13-5-4-9-23-13/h3-7,9-10H,1,8H2,2H3/b18-17-.
What are the key properties of methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 342.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(furan-2-carbonylimino)-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3309127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).