ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate

C23H21NO5S — CID 1182534

IUPACethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1cc2oc(C)c(-c3nc4ccccc4s3)c(=O)c2cc1CC
InChIInChI=1S/C23H21NO5S/c1-4-14-10-15-18(11-17(14)28-12-20(25)27-5-2)29-13(3)21(22(15)26)23-24-16-8-6-7-9-19(16)30-23/h6-11H,4-5,12H2,1-3H3
InChIKeyRLCFLBWSOQCSPB-UHFFFAOYSA-N
MW423.49 g/mol
LogP4.88
Rot. Bonds6

About ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate

ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 1182534) has the molecular formula C23H21NO5S and a molecular weight of 423.49 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID1182534
Molecular FormulaC23H21NO5S
Molecular Weight423.49 g/mol
Exact Mass423.11
IUPAC Nameethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1cc2oc(C)c(-c3nc4ccccc4s3)c(=O)c2cc1CC
InChIInChI=1S/C23H21NO5S/c1-4-14-10-15-18(11-17(14)28-12-20(25)27-5-2)29-13(3)21(22(15)26)23-24-16-8-6-7-9-19(16)30-23/h6-11H,4-5,12H2,1-3H3
InChIKeyRLCFLBWSOQCSPB-UHFFFAOYSA-N
XLogP4.88
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 1182534) is ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate is CCOC(=O)COc1cc2oc(C)c(-c3nc4ccccc4s3)c(=O)c2cc1CC.
What is the InChIKey of ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is RLCFLBWSOQCSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S/c1-4-14-10-15-18(11-17(14)28-12-20(25)27-5-2)29-13(3)21(22(15)26)23-24-16-8-6-7-9-19(16)30-23/h6-11H,4-5,12H2,1-3H3.
What are the key properties of ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 423.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-benzothiazol-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1182534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).