ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate

C22H22N4O4S — CID 86950156

IUPACethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(NC(=O)c3oc4ccccc4c3CN(C)C)cc2s1
InChIInChI=1S/C22H22N4O4S/c1-4-29-22(28)25-21-24-16-10-9-13(11-18(16)31-21)23-20(27)19-15(12-26(2)3)14-7-5-6-8-17(14)30-19/h5-11H,4,12H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyQTFMCGALZLUBJL-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.92
Rot. Bonds6

About ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate

ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 86950156) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
PubChem CID86950156
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nameethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2ccc(NC(=O)c3oc4ccccc4c3CN(C)C)cc2s1
InChIInChI=1S/C22H22N4O4S/c1-4-29-22(28)25-21-24-16-10-9-13(11-18(16)31-21)23-20(27)19-15(12-26(2)3)14-7-5-6-8-17(14)30-19/h5-11H,4,12H2,1-3H3,(H,23,27)(H,24,25,28)
InChIKeyQTFMCGALZLUBJL-UHFFFAOYSA-N
XLogP4.92
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate (CID 86950156) is ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate is CCOC(=O)Nc1nc2ccc(NC(=O)c3oc4ccccc4c3CN(C)C)cc2s1.
What is the InChIKey of ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is QTFMCGALZLUBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-29-22(28)25-21-24-16-10-9-13(11-18(16)31-21)23-20(27)19-15(12-26(2)3)14-7-5-6-8-17(14)30-19/h5-11H,4,12H2,1-3H3,(H,23,27)(H,24,25,28).
What are the key properties of ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate?
ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 438.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[[3-[(dimethylamino)methyl]-1-benzofuran-2-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 86950156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).