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

C21H17NO5S — CID 1415788

IUPAC2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCCc1cc2c(=O)c(-c3[nH+]c4ccccc4s3)c(C)oc2cc1OCC(=O)[O-]
InChIInChI=1S/C21H17NO5S/c1-3-12-8-13-16(9-15(12)26-10-18(23)24)27-11(2)19(20(13)25)21-22-14-6-4-5-7-17(14)28-21/h4-9H,3,10H2,1-2H3,(H,23,24)
InChIKeyOBTLGMHEQZMZPW-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.49
Rot. Bonds5

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

2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate (PubChem CID 1415788) has the molecular formula C21H17NO5S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
PubChem CID1415788
Molecular FormulaC21H17NO5S
Molecular Weight395.44 g/mol
Exact Mass395.08
IUPAC Name2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate
SMILESCCc1cc2c(=O)c(-c3[nH+]c4ccccc4s3)c(C)oc2cc1OCC(=O)[O-]
InChIInChI=1S/C21H17NO5S/c1-3-12-8-13-16(9-15(12)26-10-18(23)24)27-11(2)19(20(13)25)21-22-14-6-4-5-7-17(14)28-21/h4-9H,3,10H2,1-2H3,(H,23,24)
InChIKeyOBTLGMHEQZMZPW-UHFFFAOYSA-N
XLogP2.49
TPSA93.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate (CID 1415788) is 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate is CCc1cc2c(=O)c(-c3[nH+]c4ccccc4s3)c(C)oc2cc1OCC(=O)[O-].
What is the InChIKey of 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
The InChIKey is OBTLGMHEQZMZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO5S/c1-3-12-8-13-16(9-15(12)26-10-18(23)24)27-11(2)19(20(13)25)21-22-14-6-4-5-7-17(14)28-21/h4-9H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate?
2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate has a molecular weight of 395.44 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-3-ium-2-yl)-6-ethyl-2-methyl-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1415788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).